(1S)-2-(4-hydroxyphenyl)-N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]cyclopropane-1-carboxamide

C27H32N2O2 — CID 175703916

IUPAC(1S)-2-(4-hydroxyphenyl)-N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]cyclopropane-1-carboxamide
SMILESCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1cc(NC(=O)[C@H]2CC2c2ccc(O)cc2)ccc13
InChIInChI=1S/C27H32N2O2/c1-29-13-12-27-11-3-2-4-24(27)25(29)15-18-14-19(7-10-23(18)27)28-26(31)22-16-21(22)17-5-8-20(30)9-6-17/h5-10,14,21-22,24-25,30H,2-4,11-13,15-16H2,1H3,(H,28,31)/t21?,22-,24-,25+,27-/m0/s1
InChIKeyWLQSUQSBTQOJLE-JJKPGVEHSA-N
MW416.57 g/mol
LogP4.82
Rot. Bonds3

About (1S)-2-(4-hydroxyphenyl)-N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]cyclopropane-1-carboxamide

(1S)-2-(4-hydroxyphenyl)-N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]cyclopropane-1-carboxamide (PubChem CID 175703916) has the molecular formula C27H32N2O2 and a molecular weight of 416.57 g/mol. Its IUPAC name is (1S)-2-(4-hydroxyphenyl)-N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-2-(4-hydroxyphenyl)-N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]cyclopropane-1-carboxamide
PubChem CID175703916
Molecular FormulaC27H32N2O2
Molecular Weight416.57 g/mol
Exact Mass416.25
IUPAC Name(1S)-2-(4-hydroxyphenyl)-N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]cyclopropane-1-carboxamide
SMILESCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1cc(NC(=O)[C@H]2CC2c2ccc(O)cc2)ccc13
InChIInChI=1S/C27H32N2O2/c1-29-13-12-27-11-3-2-4-24(27)25(29)15-18-14-19(7-10-23(18)27)28-26(31)22-16-21(22)17-5-8-20(30)9-6-17/h5-10,14,21-22,24-25,30H,2-4,11-13,15-16H2,1H3,(H,28,31)/t21?,22-,24-,25+,27-/m0/s1
InChIKeyWLQSUQSBTQOJLE-JJKPGVEHSA-N
XLogP4.82
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S)-2-(4-hydroxyphenyl)-N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-(4-hydroxyphenyl)-N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]cyclopropane-1-carboxamide?
The IUPAC name of (1S)-2-(4-hydroxyphenyl)-N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]cyclopropane-1-carboxamide (CID 175703916) is (1S)-2-(4-hydroxyphenyl)-N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-2-(4-hydroxyphenyl)-N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]cyclopropane-1-carboxamide?
The canonical SMILES for (1S)-2-(4-hydroxyphenyl)-N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]cyclopropane-1-carboxamide is CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1cc(NC(=O)[C@H]2CC2c2ccc(O)cc2)ccc13.
What is the InChIKey of (1S)-2-(4-hydroxyphenyl)-N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]cyclopropane-1-carboxamide?
The InChIKey is WLQSUQSBTQOJLE-JJKPGVEHSA-N. The full InChI is InChI=1S/C27H32N2O2/c1-29-13-12-27-11-3-2-4-24(27)25(29)15-18-14-19(7-10-23(18)27)28-26(31)22-16-21(22)17-5-8-20(30)9-6-17/h5-10,14,21-22,24-25,30H,2-4,11-13,15-16H2,1H3,(H,28,31)/t21?,22-,24-,25+,27-/m0/s1.
What are the key properties of (1S)-2-(4-hydroxyphenyl)-N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]cyclopropane-1-carboxamide?
(1S)-2-(4-hydroxyphenyl)-N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]cyclopropane-1-carboxamide has a molecular weight of 416.57 g/mol, XLogP of 4.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(4-hydroxyphenyl)-N-[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 175703916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).