sodium;benzyl carbonochloridate;bis(2-chloro-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine);2,4-dichloro-6,7-dihydro-5H-cyclopenta[d]pyrimidine;hydride;(3R)-3-(isocyanomethyl)piperidine;bis(4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidine);methane;[(2S)-1-methylpyrrolidin-2-yl]methanol

C98H139Cl5N23NaO5 — CID 158146217

IUPACsodium;benzyl carbonochloridate;bis(2-chloro-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine);2,4-dichloro-6,7-dihydro-5H-cyclopenta[d]pyrimidine;hydride;(3R)-3-(isocyanomethyl)piperidine;bis(4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidine);methane;[(2S)-1-methylpyrrolidin-2-yl]methanol
SMILESC.C.CN1CCC[C@H]1CO.Clc1nc(Cl)c2c(n1)CCC2.O=C(Cl)OCc1ccccc1.[C-]#[N+]C[C@@H]1CCCN(c2nc(Cl)nc3c2CCC3)C1.[C-]#[N+]C[C@@H]1CCCN(c2nc(Cl)nc3c2CCC3)C1.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCC3)C1.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCC3)C1.[C-]#[N+]C[C@@H]1CCCNC1.[H-].[Na+]
InChIInChI=1S/2C20H29N5O.2C14H17ClN4.C8H7ClO2.C7H6Cl2N2.C7H12N2.C6H13NO.2CH4.Na.H/c2*1-21-12-15-6-4-11-25(13-15)19-17-8-3-9-18(17)22-20(23-19)26-14-16-7-5-10-24(16)2;2*1-16-8-10-4-3-7-19(9-10)13-11-5-2-6-12(11)17-14(15)18-13;9-8(10)11-6-7-4-2-1-3-5-7;8-6-4-2-1-3-5(4)10-7(9)11-6;1-8-5-7-3-2-4-9-6-7;1-7-4-2-3-6(7)5-8;;;;/h2*15-16H,3-14H2,2H3;2*10H,2-9H2;1-5H,6H2;1-3H2;7,9H,2-6H2;6,8H,2-5H2,1H3;2*1H4;;/q;;;;;;;;;;+1;-1/t2*15-,16-;2*10-;;;7-;6-;;;;/m0000..00..../s1
InChIKeyKIYCQPYCJIMQOW-KOEYDGBMSA-N
MW1919.60 g/mol
LogP14.86
Rot. Bonds18

About sodium;benzyl carbonochloridate;bis(2-chloro-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine);2,4-dichloro-6,7-dihydro-5H-cyclopenta[d]pyrimidine;hydride;(3R)-3-(isocyanomethyl)piperidine;bis(4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidine);methane;[(2S)-1-methylpyrrolidin-2-yl]methanol

sodium;benzyl carbonochloridate;bis(2-chloro-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine);2,4-dichloro-6,7-dihydro-5H-cyclopenta[d]pyrimidine;hydride;(3R)-3-(isocyanomethyl)piperidine;bis(4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidine);methane;[(2S)-1-methylpyrrolidin-2-yl]methanol (PubChem CID 158146217) has the molecular formula C98H139Cl5N23NaO5 and a molecular weight of 1919.60 g/mol. Its IUPAC name is sodium;benzyl carbonochloridate;bis(2-chloro-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine);2,4-dichloro-6,7-dihydro-5H-cyclopenta[d]pyrimidine;hydride;(3R)-3-(isocyanomethyl)piperidine;bis(4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidine);methane;[(2S)-1-methylpyrrolidin-2-yl]methanol.

Molecular Properties

Compound Namesodium;benzyl carbonochloridate;bis(2-chloro-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine);2,4-dichloro-6,7-dihydro-5H-cyclopenta[d]pyrimidine;hydride;(3R)-3-(isocyanomethyl)piperidine;bis(4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidine);methane;[(2S)-1-methylpyrrolidin-2-yl]methanol
PubChem CID158146217
Molecular FormulaC98H139Cl5N23NaO5
Molecular Weight1919.60 g/mol
Exact Mass1915.97
IUPAC Namesodium;benzyl carbonochloridate;bis(2-chloro-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine);2,4-dichloro-6,7-dihydro-5H-cyclopenta[d]pyrimidine;hydride;(3R)-3-(isocyanomethyl)piperidine;bis(4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidine);methane;[(2S)-1-methylpyrrolidin-2-yl]methanol
SMILESC.C.CN1CCC[C@H]1CO.Clc1nc(Cl)c2c(n1)CCC2.O=C(Cl)OCc1ccccc1.[C-]#[N+]C[C@@H]1CCCN(c2nc(Cl)nc3c2CCC3)C1.[C-]#[N+]C[C@@H]1CCCN(c2nc(Cl)nc3c2CCC3)C1.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCC3)C1.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCC3)C1.[C-]#[N+]C[C@@H]1CCCNC1.[H-].[Na+]
InChIInChI=1S/2C20H29N5O.2C14H17ClN4.C8H7ClO2.C7H6Cl2N2.C7H12N2.C6H13NO.2CH4.Na.H/c2*1-21-12-15-6-4-11-25(13-15)19-17-8-3-9-18(17)22-20(23-19)26-14-16-7-5-10-24(16)2;2*1-16-8-10-4-3-7-19(9-10)13-11-5-2-6-12(11)17-14(15)18-13;9-8(10)11-6-7-4-2-1-3-5-7;8-6-4-2-1-3-5(4)10-7(9)11-6;1-8-5-7-3-2-4-9-6-7;1-7-4-2-3-6(7)5-8;;;;/h2*15-16H,3-14H2,2H3;2*10H,2-9H2;1-5H,6H2;1-3H2;7,9H,2-6H2;6,8H,2-5H2,1H3;2*1H4;;/q;;;;;;;;;;+1;-1/t2*15-,16-;2*10-;;;7-;6-;;;;/m0000..00..../s1
InChIKeyKIYCQPYCJIMQOW-KOEYDGBMSA-N
XLogP14.86
TPSA250.40 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds18
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001919.60
LogP ≤ 514.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze sodium;benzyl carbonochloridate;bis(2-chloro-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine);2,4-dichloro-6,7-dihydro-5H-cyclopenta[d]pyrimidine;hydride;(3R)-3-(isocyanomethyl)piperidine;bis(4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidine);methane;[(2S)-1-methylpyrrolidin-2-yl]methanol with MolForge

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Related Compounds

benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 2-chloro-4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;2,4-dichloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;[(2S)-1-methylpyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid;hydrochloride
CID 167645214
benzyl carbonochloridate;bis(4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidine)
CID 161765041

Frequently Asked Questions

What is the IUPAC name of sodium;benzyl carbonochloridate;bis(2-chloro-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine);2,4-dichloro-6,7-dihydro-5H-cyclopenta[d]pyrimidine;hydride;(3R)-3-(isocyanomethyl)piperidine;bis(4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidine);methane;[(2S)-1-methylpyrrolidin-2-yl]methanol?
The IUPAC name of sodium;benzyl carbonochloridate;bis(2-chloro-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine);2,4-dichloro-6,7-dihydro-5H-cyclopenta[d]pyrimidine;hydride;(3R)-3-(isocyanomethyl)piperidine;bis(4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidine);methane;[(2S)-1-methylpyrrolidin-2-yl]methanol (CID 158146217) is sodium;benzyl carbonochloridate;bis(2-chloro-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine);2,4-dichloro-6,7-dihydro-5H-cyclopenta[d]pyrimidine;hydride;(3R)-3-(isocyanomethyl)piperidine;bis(4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidine);methane;[(2S)-1-methylpyrrolidin-2-yl]methanol.
What is the SMILES notation for sodium;benzyl carbonochloridate;bis(2-chloro-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine);2,4-dichloro-6,7-dihydro-5H-cyclopenta[d]pyrimidine;hydride;(3R)-3-(isocyanomethyl)piperidine;bis(4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidine);methane;[(2S)-1-methylpyrrolidin-2-yl]methanol?
The canonical SMILES for sodium;benzyl carbonochloridate;bis(2-chloro-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine);2,4-dichloro-6,7-dihydro-5H-cyclopenta[d]pyrimidine;hydride;(3R)-3-(isocyanomethyl)piperidine;bis(4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidine);methane;[(2S)-1-methylpyrrolidin-2-yl]methanol is C.C.CN1CCC[C@H]1CO.Clc1nc(Cl)c2c(n1)CCC2.O=C(Cl)OCc1ccccc1.[C-]#[N+]C[C@@H]1CCCN(c2nc(Cl)nc3c2CCC3)C1.[C-]#[N+]C[C@@H]1CCCN(c2nc(Cl)nc3c2CCC3)C1.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCC3)C1.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCC3)C1.[C-]#[N+]C[C@@H]1CCCNC1.[H-].[Na+].
What is the InChIKey of sodium;benzyl carbonochloridate;bis(2-chloro-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine);2,4-dichloro-6,7-dihydro-5H-cyclopenta[d]pyrimidine;hydride;(3R)-3-(isocyanomethyl)piperidine;bis(4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidine);methane;[(2S)-1-methylpyrrolidin-2-yl]methanol?
The InChIKey is KIYCQPYCJIMQOW-KOEYDGBMSA-N. The full InChI is InChI=1S/2C20H29N5O.2C14H17ClN4.C8H7ClO2.C7H6Cl2N2.C7H12N2.C6H13NO.2CH4.Na.H/c2*1-21-12-15-6-4-11-25(13-15)19-17-8-3-9-18(17)22-20(23-19)26-14-16-7-5-10-24(16)2;2*1-16-8-10-4-3-7-19(9-10)13-11-5-2-6-12(11)17-14(15)18-13;9-8(10)11-6-7-4-2-1-3-5-7;8-6-4-2-1-3-5(4)10-7(9)11-6;1-8-5-7-3-2-4-9-6-7;1-7-4-2-3-6(7)5-8;;;;/h2*15-16H,3-14H2,2H3;2*10H,2-9H2;1-5H,6H2;1-3H2;7,9H,2-6H2;6,8H,2-5H2,1H3;2*1H4;;/q;;;;;;;;;;+1;-1/t2*15-,16-;2*10-;;;7-;6-;;;;/m0000..00..../s1.
What are the key properties of sodium;benzyl carbonochloridate;bis(2-chloro-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine);2,4-dichloro-6,7-dihydro-5H-cyclopenta[d]pyrimidine;hydride;(3R)-3-(isocyanomethyl)piperidine;bis(4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidine);methane;[(2S)-1-methylpyrrolidin-2-yl]methanol?
sodium;benzyl carbonochloridate;bis(2-chloro-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine);2,4-dichloro-6,7-dihydro-5H-cyclopenta[d]pyrimidine;hydride;(3R)-3-(isocyanomethyl)piperidine;bis(4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidine);methane;[(2S)-1-methylpyrrolidin-2-yl]methanol has a molecular weight of 1919.60 g/mol, XLogP of 14.86, 18 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;benzyl carbonochloridate;bis(2-chloro-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine);2,4-dichloro-6,7-dihydro-5H-cyclopenta[d]pyrimidine;hydride;(3R)-3-(isocyanomethyl)piperidine;bis(4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidine);methane;[(2S)-1-methylpyrrolidin-2-yl]methanol is sourced from PubChem (CID 158146217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).