5-[(1R,9R,10R)-6-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]pentan-1-ol;hydrochloride

C22H34ClNO — CID 141144811

IUPAC5-[(1R,9R,10R)-6-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]pentan-1-ol;hydrochloride
SMILESCc1c(CCCCCO)ccc2c1C[C@H]1NCC[C@@]23CCCC[C@@H]13.Cl
InChIInChI=1S/C22H33NO.ClH/c1-16-17(7-3-2-6-14-24)9-10-19-18(16)15-21-20-8-4-5-11-22(19,20)12-13-23-21;/h9-10,20-21,23-24H,2-8,11-15H2,1H3;1H/t20-,21+,22-;/m0./s1
InChIKeyVFERSHVXNVKXDV-JDCPXUKWSA-N
MW363.97 g/mol
LogP4.47
Rot. Bonds5

About 5-[(1R,9R,10R)-6-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]pentan-1-ol;hydrochloride

5-[(1R,9R,10R)-6-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]pentan-1-ol;hydrochloride (PubChem CID 141144811) has the molecular formula C22H34ClNO and a molecular weight of 363.97 g/mol. Its IUPAC name is 5-[(1R,9R,10R)-6-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]pentan-1-ol;hydrochloride.

Molecular Properties

Compound Name5-[(1R,9R,10R)-6-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]pentan-1-ol;hydrochloride
PubChem CID141144811
Molecular FormulaC22H34ClNO
Molecular Weight363.97 g/mol
Exact Mass363.23
IUPAC Name5-[(1R,9R,10R)-6-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]pentan-1-ol;hydrochloride
SMILESCc1c(CCCCCO)ccc2c1C[C@H]1NCC[C@@]23CCCC[C@@H]13.Cl
InChIInChI=1S/C22H33NO.ClH/c1-16-17(7-3-2-6-14-24)9-10-19-18(16)15-21-20-8-4-5-11-22(19,20)12-13-23-21;/h9-10,20-21,23-24H,2-8,11-15H2,1H3;1H/t20-,21+,22-;/m0./s1
InChIKeyVFERSHVXNVKXDV-JDCPXUKWSA-N
XLogP4.47
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.97
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[(1R,9R,10R)-6-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]pentan-1-ol;hydrochloride with MolForge

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Related Compounds

(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-ol
CID 54327511
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]methanesulfonic acid
CID 141461183
(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene;hydrate;hydrochloride
CID 141299651
(1R,9R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene
CID 89494612
2-[(1R,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]acetic acid
CID 71285765
(1S,9S,10S)-6-methyl-4-(trifluoromethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 155059231
(1R,9R,10R)-5-(2-methylpropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
CID 66959799
N-[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide
CID 90911678
(1R,9R,10R)-6-(N-hydroxyanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 87216157
(1R,9R)-4-methoxy-6-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol
CID 121267197
17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),5-diene
CID 142058963
(1R,9R,10R)-5-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
CID 54250759

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,9R,10R)-6-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]pentan-1-ol;hydrochloride?
The IUPAC name of 5-[(1R,9R,10R)-6-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]pentan-1-ol;hydrochloride (CID 141144811) is 5-[(1R,9R,10R)-6-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]pentan-1-ol;hydrochloride.
What is the SMILES notation for 5-[(1R,9R,10R)-6-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]pentan-1-ol;hydrochloride?
The canonical SMILES for 5-[(1R,9R,10R)-6-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]pentan-1-ol;hydrochloride is Cc1c(CCCCCO)ccc2c1C[C@H]1NCC[C@@]23CCCC[C@@H]13.Cl.
What is the InChIKey of 5-[(1R,9R,10R)-6-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]pentan-1-ol;hydrochloride?
The InChIKey is VFERSHVXNVKXDV-JDCPXUKWSA-N. The full InChI is InChI=1S/C22H33NO.ClH/c1-16-17(7-3-2-6-14-24)9-10-19-18(16)15-21-20-8-4-5-11-22(19,20)12-13-23-21;/h9-10,20-21,23-24H,2-8,11-15H2,1H3;1H/t20-,21+,22-;/m0./s1.
What are the key properties of 5-[(1R,9R,10R)-6-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]pentan-1-ol;hydrochloride?
5-[(1R,9R,10R)-6-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]pentan-1-ol;hydrochloride has a molecular weight of 363.97 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,9R,10R)-6-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]pentan-1-ol;hydrochloride is sourced from PubChem (CID 141144811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).