4-[[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-methylamino]methyl]phenol

C29H38N2O — CID 57412343

IUPAC4-[[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-methylamino]methyl]phenol
SMILESCN(Cc1ccc(O)cc1)c1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIInChI=1S/C29H38N2O/c1-30(19-22-8-12-25(32)13-9-22)24-11-10-23-17-28-26-7-2-3-14-29(26,27(23)18-24)15-16-31(28)20-21-5-4-6-21/h8-13,18,21,26,28,32H,2-7,14-17,19-20H2,1H3/t26-,28+,29+/m0/s1
InChIKeySTDNQQBEKZLXJQ-WIIGKZCBSA-N
MW430.64 g/mol
LogP5.89
Rot. Bonds5

About 4-[[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-methylamino]methyl]phenol

4-[[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-methylamino]methyl]phenol (PubChem CID 57412343) has the molecular formula C29H38N2O and a molecular weight of 430.64 g/mol. Its IUPAC name is 4-[[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-methylamino]methyl]phenol.

Molecular Properties

Compound Name4-[[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-methylamino]methyl]phenol
PubChem CID57412343
Molecular FormulaC29H38N2O
Molecular Weight430.64 g/mol
Exact Mass430.30
IUPAC Name4-[[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-methylamino]methyl]phenol
SMILESCN(Cc1ccc(O)cc1)c1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIInChI=1S/C29H38N2O/c1-30(19-22-8-12-25(32)13-9-22)24-11-10-23-17-28-26-7-2-3-14-29(26,27(23)18-24)15-16-31(28)20-21-5-4-6-21/h8-13,18,21,26,28,32H,2-7,14-17,19-20H2,1H3/t26-,28+,29+/m0/s1
InChIKeySTDNQQBEKZLXJQ-WIIGKZCBSA-N
XLogP5.89
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.64
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-methylamino]methyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-methylamino]methyl]phenol?
The IUPAC name of 4-[[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-methylamino]methyl]phenol (CID 57412343) is 4-[[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-methylamino]methyl]phenol.
What is the SMILES notation for 4-[[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-methylamino]methyl]phenol?
The canonical SMILES for 4-[[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-methylamino]methyl]phenol is CN(Cc1ccc(O)cc1)c1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3.
What is the InChIKey of 4-[[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-methylamino]methyl]phenol?
The InChIKey is STDNQQBEKZLXJQ-WIIGKZCBSA-N. The full InChI is InChI=1S/C29H38N2O/c1-30(19-22-8-12-25(32)13-9-22)24-11-10-23-17-28-26-7-2-3-14-29(26,27(23)18-24)15-16-31(28)20-21-5-4-6-21/h8-13,18,21,26,28,32H,2-7,14-17,19-20H2,1H3/t26-,28+,29+/m0/s1.
What are the key properties of 4-[[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-methylamino]methyl]phenol?
4-[[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-methylamino]methyl]phenol has a molecular weight of 430.64 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-methylamino]methyl]phenol is sourced from PubChem (CID 57412343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).