N-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-1-(tetrazol-1-yl)cyclohexane-1-carboxamide

C20H23ClN6O — CID 97489596

IUPACN-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-1-(tetrazol-1-yl)cyclohexane-1-carboxamide
SMILESO=C(N[C@H]1CCCc2c1[nH]c1ccc(Cl)cc21)C1(n2cnnn2)CCCCC1
InChIInChI=1S/C20H23ClN6O/c21-13-7-8-16-15(11-13)14-5-4-6-17(18(14)23-16)24-19(28)20(9-2-1-3-10-20)27-12-22-25-26-27/h7-8,11-12,17,23H,1-6,9-10H2,(H,24,28)/t17-/m0/s1
InChIKeyPPFHTEZXZKOEEI-KRWDZBQOSA-N
MW398.90 g/mol
LogP3.66
Rot. Bonds3

About N-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-1-(tetrazol-1-yl)cyclohexane-1-carboxamide

N-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-1-(tetrazol-1-yl)cyclohexane-1-carboxamide (PubChem CID 97489596) has the molecular formula C20H23ClN6O and a molecular weight of 398.90 g/mol. Its IUPAC name is N-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-1-(tetrazol-1-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-1-(tetrazol-1-yl)cyclohexane-1-carboxamide
PubChem CID97489596
Molecular FormulaC20H23ClN6O
Molecular Weight398.90 g/mol
Exact Mass398.16
IUPAC NameN-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-1-(tetrazol-1-yl)cyclohexane-1-carboxamide
SMILESO=C(N[C@H]1CCCc2c1[nH]c1ccc(Cl)cc21)C1(n2cnnn2)CCCCC1
InChIInChI=1S/C20H23ClN6O/c21-13-7-8-16-15(11-13)14-5-4-6-17(18(14)23-16)24-19(28)20(9-2-1-3-10-20)27-12-22-25-26-27/h7-8,11-12,17,23H,1-6,9-10H2,(H,24,28)/t17-/m0/s1
InChIKeyPPFHTEZXZKOEEI-KRWDZBQOSA-N
XLogP3.66
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.90
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

N-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-2-(tetrazol-1-yl)benzamide
CID 75490473
N-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-2-(tetrazol-1-yl)benzamide
CID 97496892
N-[(1R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]pyridine-4-carboxamide
CID 97425894
N-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-(3,5-dimethylpyrazol-1-yl)propanamide
CID 110205500
N-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide
CID 124879396
N-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-3-methylbutanamide
CID 97424397
(1R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylate
CID 7074070
N-[(1S)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-4-(tetrazol-1-yl)butanamide
CID 125431910
N-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-2-methyl-1-oxoisoquinoline-4-carboxamide
CID 71827376
N-[(1R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-3-(1H-indol-3-yl)propanamide
CID 97425045
N-[(1R)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-3,4-dimethyl-2-(tetrazol-1-yl)benzamide
CID 97497044
N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-(tetrazol-1-yl)benzamide
CID 91820905

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-1-(tetrazol-1-yl)cyclohexane-1-carboxamide?
The IUPAC name of N-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-1-(tetrazol-1-yl)cyclohexane-1-carboxamide (CID 97489596) is N-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-1-(tetrazol-1-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-1-(tetrazol-1-yl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-1-(tetrazol-1-yl)cyclohexane-1-carboxamide is O=C(N[C@H]1CCCc2c1[nH]c1ccc(Cl)cc21)C1(n2cnnn2)CCCCC1.
What is the InChIKey of N-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-1-(tetrazol-1-yl)cyclohexane-1-carboxamide?
The InChIKey is PPFHTEZXZKOEEI-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23ClN6O/c21-13-7-8-16-15(11-13)14-5-4-6-17(18(14)23-16)24-19(28)20(9-2-1-3-10-20)27-12-22-25-26-27/h7-8,11-12,17,23H,1-6,9-10H2,(H,24,28)/t17-/m0/s1.
What are the key properties of N-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-1-(tetrazol-1-yl)cyclohexane-1-carboxamide?
N-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-1-(tetrazol-1-yl)cyclohexane-1-carboxamide has a molecular weight of 398.90 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-1-(tetrazol-1-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 97489596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).