N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C28H39NO — CID 122190107

IUPACN-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=O)C3CC4C=CC3C4)CCC[C@]21C
InChIInChI=1S/C28H39NO/c1-18(2)20-8-10-24-22(16-20)9-11-25-27(3,12-5-13-28(24,25)4)17-29-26(30)23-15-19-6-7-21(23)14-19/h6-8,10,16,18-19,21,23,25H,5,9,11-15,17H2,1-4H3,(H,29,30)/t19?,21?,23?,25-,27-,28+/m0/s1
InChIKeyMILMUQAPEJSUCG-FUGBVQFVSA-N
MW405.63 g/mol
LogP6.15
Rot. Bonds4

About N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 122190107) has the molecular formula C28H39NO and a molecular weight of 405.63 g/mol. Its IUPAC name is N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound NameN-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID122190107
Molecular FormulaC28H39NO
Molecular Weight405.63 g/mol
Exact Mass405.30
IUPAC NameN-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=O)C3CC4C=CC3C4)CCC[C@]21C
InChIInChI=1S/C28H39NO/c1-18(2)20-8-10-24-22(16-20)9-11-25-27(3,12-5-13-28(24,25)4)17-29-26(30)23-15-19-6-7-21(23)14-19/h6-8,10,16,18-19,21,23,25H,5,9,11-15,17H2,1-4H3,(H,29,30)/t19?,21?,23?,25-,27-,28+/m0/s1
InChIKeyMILMUQAPEJSUCG-FUGBVQFVSA-N
XLogP6.15
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.63
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 122190107) is N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=O)C3CC4C=CC3C4)CCC[C@]21C.
What is the InChIKey of N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is MILMUQAPEJSUCG-FUGBVQFVSA-N. The full InChI is InChI=1S/C28H39NO/c1-18(2)20-8-10-24-22(16-20)9-11-25-27(3,12-5-13-28(24,25)4)17-29-26(30)23-15-19-6-7-21(23)14-19/h6-8,10,16,18-19,21,23,25H,5,9,11-15,17H2,1-4H3,(H,29,30)/t19?,21?,23?,25-,27-,28+/m0/s1.
What are the key properties of N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 405.63 g/mol, XLogP of 6.15, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 122190107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).