[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl] N-[3-(dimethylamino)propyl]carbamate

C20H29N7O2 — CID 136643698

IUPAC[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl] N-[3-(dimethylamino)propyl]carbamate
SMILESCC[C@@H]1C[C@H](OC(=O)NCCCN(C)C)C[C@@H]1c1nnc2cnc3[nH]ccc3n12
InChIInChI=1S/C20H29N7O2/c1-4-13-10-14(29-20(28)22-7-5-9-26(2)3)11-15(13)19-25-24-17-12-23-18-16(27(17)19)6-8-21-18/h6,8,12-15,21H,4-5,7,9-11H2,1-3H3,(H,22,28)/t13-,14+,15+/m1/s1
InChIKeyNZCKPYXNFBSTOF-ILXRZTDVSA-N
MW399.50 g/mol
LogP2.56
Rot. Bonds7

About [(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl] N-[3-(dimethylamino)propyl]carbamate

[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl] N-[3-(dimethylamino)propyl]carbamate (PubChem CID 136643698) has the molecular formula C20H29N7O2 and a molecular weight of 399.50 g/mol. Its IUPAC name is [(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl] N-[3-(dimethylamino)propyl]carbamate.

Molecular Properties

Compound Name[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl] N-[3-(dimethylamino)propyl]carbamate
PubChem CID136643698
Molecular FormulaC20H29N7O2
Molecular Weight399.50 g/mol
Exact Mass399.24
IUPAC Name[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl] N-[3-(dimethylamino)propyl]carbamate
SMILESCC[C@@H]1C[C@H](OC(=O)NCCCN(C)C)C[C@@H]1c1nnc2cnc3[nH]ccc3n12
InChIInChI=1S/C20H29N7O2/c1-4-13-10-14(29-20(28)22-7-5-9-26(2)3)11-15(13)19-25-24-17-12-23-18-16(27(17)19)6-8-21-18/h6,8,12-15,21H,4-5,7,9-11H2,1-3H3,(H,22,28)/t13-,14+,15+/m1/s1
InChIKeyNZCKPYXNFBSTOF-ILXRZTDVSA-N
XLogP2.56
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl] N-[3-(dimethylamino)propyl]carbamate with MolForge

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Related Compounds

[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl] N-methyl-N-(oxetan-3-yl)carbamate
CID 137158358
4-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]oxythiane 1,1-dioxide
CID 137131608
12-[(1S,2R,4R)-2-ethyl-4-pyrazin-2-yloxycyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 141383226
[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]oxy-(oxetan-3-ylamino)methanol
CID 137099939
12-[(3S,4R)-4-ethylpyrrolidin-3-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 137213417
12-[(1S,2R,4S)-2-ethyl-4-[[(2R)-2-methylpyrrolidin-1-yl]sulfonylmethyl]cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 158984960
N-[(3R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-3,3-difluoroazetidine-1-sulfonamide
CID 162569422
5-[[(1R,3S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]amino]pyrazine-2-carbonitrile;5-[[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]amino]pyrazine-2-carbonitrile
CID 158359538
[5-[[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methyl]-1,2,4-oxadiazol-3-yl]methanol
CID 137032568
(2S)-2-acetamido-3-cyclopropyl-1-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]pyrrolidine-2-carboxylic acid
CID 136626186
3-cyano-1-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]propane-1-sulfonamide
CID 159207778
1-aminocyclopropane-1-carbonitrile;(3S,4R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylic acid
CID 172716494

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl] N-[3-(dimethylamino)propyl]carbamate?
The IUPAC name of [(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl] N-[3-(dimethylamino)propyl]carbamate (CID 136643698) is [(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl] N-[3-(dimethylamino)propyl]carbamate.
What is the SMILES notation for [(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl] N-[3-(dimethylamino)propyl]carbamate?
The canonical SMILES for [(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl] N-[3-(dimethylamino)propyl]carbamate is CC[C@@H]1C[C@H](OC(=O)NCCCN(C)C)C[C@@H]1c1nnc2cnc3[nH]ccc3n12.
What is the InChIKey of [(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl] N-[3-(dimethylamino)propyl]carbamate?
The InChIKey is NZCKPYXNFBSTOF-ILXRZTDVSA-N. The full InChI is InChI=1S/C20H29N7O2/c1-4-13-10-14(29-20(28)22-7-5-9-26(2)3)11-15(13)19-25-24-17-12-23-18-16(27(17)19)6-8-21-18/h6,8,12-15,21H,4-5,7,9-11H2,1-3H3,(H,22,28)/t13-,14+,15+/m1/s1.
What are the key properties of [(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl] N-[3-(dimethylamino)propyl]carbamate?
[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl] N-[3-(dimethylamino)propyl]carbamate has a molecular weight of 399.50 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl] N-[3-(dimethylamino)propyl]carbamate is sourced from PubChem (CID 136643698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).