N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-N-[(4-methoxyphenyl)methyl]naphthalene-2-carboxamide

C39H45NO2 — CID 42702315

IUPACN-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-N-[(4-methoxyphenyl)methyl]naphthalene-2-carboxamide
SMILESCOc1ccc(CN(CC2(C)CCCC3(C)c4ccc(C(C)C)cc4CCC23)C(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C39H45NO2/c1-27(2)30-15-19-35-32(23-30)16-20-36-38(3,21-8-22-39(35,36)4)26-40(25-28-11-17-34(42-5)18-12-28)37(41)33-14-13-29-9-6-7-10-31(29)24-33/h6-7,9-15,17-19,23-24,27,36H,8,16,20-22,25-26H2,1-5H3
InChIKeyUXMSZPIXFMGFOC-UHFFFAOYSA-N
MW559.79 g/mol
LogP9.32
Rot. Bonds7

About N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-N-[(4-methoxyphenyl)methyl]naphthalene-2-carboxamide

N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-N-[(4-methoxyphenyl)methyl]naphthalene-2-carboxamide (PubChem CID 42702315) has the molecular formula C39H45NO2 and a molecular weight of 559.79 g/mol. Its IUPAC name is N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-N-[(4-methoxyphenyl)methyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-N-[(4-methoxyphenyl)methyl]naphthalene-2-carboxamide
PubChem CID42702315
Molecular FormulaC39H45NO2
Molecular Weight559.79 g/mol
Exact Mass559.35
IUPAC NameN-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-N-[(4-methoxyphenyl)methyl]naphthalene-2-carboxamide
SMILESCOc1ccc(CN(CC2(C)CCCC3(C)c4ccc(C(C)C)cc4CCC23)C(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C39H45NO2/c1-27(2)30-15-19-35-32(23-30)16-20-36-38(3,21-8-22-39(35,36)4)26-40(25-28-11-17-34(42-5)18-12-28)37(41)33-14-13-29-9-6-7-10-31(29)24-33/h6-7,9-15,17-19,23-24,27,36H,8,16,20-22,25-26H2,1-5H3
InChIKeyUXMSZPIXFMGFOC-UHFFFAOYSA-N
XLogP9.32
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.79
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-N-[(4-methoxyphenyl)methyl]naphthalene-2-carboxamide?
The IUPAC name of N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-N-[(4-methoxyphenyl)methyl]naphthalene-2-carboxamide (CID 42702315) is N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-N-[(4-methoxyphenyl)methyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-N-[(4-methoxyphenyl)methyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-N-[(4-methoxyphenyl)methyl]naphthalene-2-carboxamide is COc1ccc(CN(CC2(C)CCCC3(C)c4ccc(C(C)C)cc4CCC23)C(=O)c2ccc3ccccc3c2)cc1.
What is the InChIKey of N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-N-[(4-methoxyphenyl)methyl]naphthalene-2-carboxamide?
The InChIKey is UXMSZPIXFMGFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45NO2/c1-27(2)30-15-19-35-32(23-30)16-20-36-38(3,21-8-22-39(35,36)4)26-40(25-28-11-17-34(42-5)18-12-28)37(41)33-14-13-29-9-6-7-10-31(29)24-33/h6-7,9-15,17-19,23-24,27,36H,8,16,20-22,25-26H2,1-5H3.
What are the key properties of N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-N-[(4-methoxyphenyl)methyl]naphthalene-2-carboxamide?
N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-N-[(4-methoxyphenyl)methyl]naphthalene-2-carboxamide has a molecular weight of 559.79 g/mol, XLogP of 9.32, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-N-[(4-methoxyphenyl)methyl]naphthalene-2-carboxamide is sourced from PubChem (CID 42702315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).