tert-butyl (3S)-4-[6-chloro-2-[(6S,7E)-7-hydroxyimino-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]-3-methyl-1,4-diazepane-1-carboxylate

C29H42ClN5O6 — CID 168850503

IUPACtert-butyl (3S)-4-[6-chloro-2-[(6S,7E)-7-hydroxyimino-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]-3-methyl-1,4-diazepane-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCCN1c1cc(Cl)nc(C(=O)C2CCC[C@@]3(CCCCC34OCCO4)/C2=N/O)n1
InChIInChI=1S/C29H42ClN5O6/c1-19-18-34(26(37)41-27(2,3)4)13-8-14-35(19)22-17-21(30)31-25(32-22)23(36)20-9-7-11-28(24(20)33-38)10-5-6-12-29(28)39-15-16-40-29/h17,19-20,38H,5-16,18H2,1-4H3/b33-24+/t19-,20?,28-/m0/s1
InChIKeyZNEYFJPKGFRUAA-XQLFFNMBSA-N
MW592.14 g/mol
LogP5.08
Rot. Bonds3

About tert-butyl (3S)-4-[6-chloro-2-[(6S,7E)-7-hydroxyimino-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]-3-methyl-1,4-diazepane-1-carboxylate

tert-butyl (3S)-4-[6-chloro-2-[(6S,7E)-7-hydroxyimino-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]-3-methyl-1,4-diazepane-1-carboxylate (PubChem CID 168850503) has the molecular formula C29H42ClN5O6 and a molecular weight of 592.14 g/mol. Its IUPAC name is tert-butyl (3S)-4-[6-chloro-2-[(6S,7E)-7-hydroxyimino-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]-3-methyl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[6-chloro-2-[(6S,7E)-7-hydroxyimino-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]-3-methyl-1,4-diazepane-1-carboxylate
PubChem CID168850503
Molecular FormulaC29H42ClN5O6
Molecular Weight592.14 g/mol
Exact Mass591.28
IUPAC Nametert-butyl (3S)-4-[6-chloro-2-[(6S,7E)-7-hydroxyimino-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]-3-methyl-1,4-diazepane-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCCN1c1cc(Cl)nc(C(=O)C2CCC[C@@]3(CCCCC34OCCO4)/C2=N/O)n1
InChIInChI=1S/C29H42ClN5O6/c1-19-18-34(26(37)41-27(2,3)4)13-8-14-35(19)22-17-21(30)31-25(32-22)23(36)20-9-7-11-28(24(20)33-38)10-5-6-12-29(28)39-15-16-40-29/h17,19-20,38H,5-16,18H2,1-4H3/b33-24+/t19-,20?,28-/m0/s1
InChIKeyZNEYFJPKGFRUAA-XQLFFNMBSA-N
XLogP5.08
TPSA126.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.14
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[6-chloro-2-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]-1,4-diazepane-1-carboxylate
CID 168909567
tert-butyl (3S)-4-(2-amino-6-chloropyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 141408813
tert-butyl 3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]pyrrolidine-1-carboxylate
CID 168910953
(6S)-8-[4-chloro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one
CID 168850900
tert-butyl (3R)-3-(6-chloro-2-methylpyrimidin-4-yl)piperidine-1-carboxylate
CID 95970009
tert-butyl (2S)-2-[(1S)-1-[2-[(E)-N-hydroxy-C-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecan-8-yl]carbonimidoyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyprop-2-ynyl]pyrrolidine-1-carboxylate
CID 168910470
tert-butyl (3S)-3-(4-chloro-6-methylpyrimidin-2-yl)sulfonylpiperidine-1-carboxylate
CID 97176770
tert-butyl (3R)-4-(7-chloro-2,6-naphthyridin-1-yl)-3-methyl-1,4-diazepane-1-carboxylate
CID 178017026
tert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate
CID 166075296
tert-butyl 3-(1-aminocyclopentyl)piperidine-1-carboxylate
CID 115071767
tert-butyl 7-[6-methoxycarbonyl-2-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate
CID 170027654
tert-butyl (3R)-3-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanylpiperidine-1-carboxylate
CID 97031839

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[6-chloro-2-[(6S,7E)-7-hydroxyimino-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]-3-methyl-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[6-chloro-2-[(6S,7E)-7-hydroxyimino-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]-3-methyl-1,4-diazepane-1-carboxylate (CID 168850503) is tert-butyl (3S)-4-[6-chloro-2-[(6S,7E)-7-hydroxyimino-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]-3-methyl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[6-chloro-2-[(6S,7E)-7-hydroxyimino-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]-3-methyl-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[6-chloro-2-[(6S,7E)-7-hydroxyimino-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]-3-methyl-1,4-diazepane-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCCN1c1cc(Cl)nc(C(=O)C2CCC[C@@]3(CCCCC34OCCO4)/C2=N/O)n1.
What is the InChIKey of tert-butyl (3S)-4-[6-chloro-2-[(6S,7E)-7-hydroxyimino-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]-3-methyl-1,4-diazepane-1-carboxylate?
The InChIKey is ZNEYFJPKGFRUAA-XQLFFNMBSA-N. The full InChI is InChI=1S/C29H42ClN5O6/c1-19-18-34(26(37)41-27(2,3)4)13-8-14-35(19)22-17-21(30)31-25(32-22)23(36)20-9-7-11-28(24(20)33-38)10-5-6-12-29(28)39-15-16-40-29/h17,19-20,38H,5-16,18H2,1-4H3/b33-24+/t19-,20?,28-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[6-chloro-2-[(6S,7E)-7-hydroxyimino-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]-3-methyl-1,4-diazepane-1-carboxylate?
tert-butyl (3S)-4-[6-chloro-2-[(6S,7E)-7-hydroxyimino-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]-3-methyl-1,4-diazepane-1-carboxylate has a molecular weight of 592.14 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[6-chloro-2-[(6S,7E)-7-hydroxyimino-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]-3-methyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 168850503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).