N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-phenylprop-2-en-1-imine

C29H37N — CID 66726743

IUPACN-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-phenylprop-2-en-1-imine
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@@](C)(C/N=C/C=Cc3ccccc3)CCC[C@]21C
InChIInChI=1S/C29H37N/c1-22(2)24-13-15-26-25(20-24)14-16-27-28(3,17-9-18-29(26,27)4)21-30-19-8-12-23-10-6-5-7-11-23/h5-8,10-13,15,19-20,22,27H,9,14,16-18,21H2,1-4H3/b12-8?,30-19+/t27-,28+,29+/m0/s1
InChIKeyYRLWLNDKNCBXFT-IBUCINJXSA-N
MW399.62 g/mol
LogP7.60
Rot. Bonds5

About N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-phenylprop-2-en-1-imine

N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-phenylprop-2-en-1-imine (PubChem CID 66726743) has the molecular formula C29H37N and a molecular weight of 399.62 g/mol. Its IUPAC name is N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-phenylprop-2-en-1-imine.

Molecular Properties

Compound NameN-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-phenylprop-2-en-1-imine
PubChem CID66726743
Molecular FormulaC29H37N
Molecular Weight399.62 g/mol
Exact Mass399.29
IUPAC NameN-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-phenylprop-2-en-1-imine
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@@](C)(C/N=C/C=Cc3ccccc3)CCC[C@]21C
InChIInChI=1S/C29H37N/c1-22(2)24-13-15-26-25(20-24)14-16-27-28(3,17-9-18-29(26,27)4)21-30-19-8-12-23-10-6-5-7-11-23/h5-8,10-13,15,19-20,22,27H,9,14,16-18,21H2,1-4H3/b12-8?,30-19+/t27-,28+,29+/m0/s1
InChIKeyYRLWLNDKNCBXFT-IBUCINJXSA-N
XLogP7.60
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.62
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-phenylprop-2-en-1-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-phenylprop-2-en-1-imine?
The IUPAC name of N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-phenylprop-2-en-1-imine (CID 66726743) is N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-phenylprop-2-en-1-imine.
What is the SMILES notation for N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-phenylprop-2-en-1-imine?
The canonical SMILES for N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-phenylprop-2-en-1-imine is CC(C)c1ccc2c(c1)CC[C@H]1[C@@](C)(C/N=C/C=Cc3ccccc3)CCC[C@]21C.
What is the InChIKey of N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-phenylprop-2-en-1-imine?
The InChIKey is YRLWLNDKNCBXFT-IBUCINJXSA-N. The full InChI is InChI=1S/C29H37N/c1-22(2)24-13-15-26-25(20-24)14-16-27-28(3,17-9-18-29(26,27)4)21-30-19-8-12-23-10-6-5-7-11-23/h5-8,10-13,15,19-20,22,27H,9,14,16-18,21H2,1-4H3/b12-8?,30-19+/t27-,28+,29+/m0/s1.
What are the key properties of N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-phenylprop-2-en-1-imine?
N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-phenylprop-2-en-1-imine has a molecular weight of 399.62 g/mol, XLogP of 7.60, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-phenylprop-2-en-1-imine is sourced from PubChem (CID 66726743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).