4-N,5-N-bis[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-methylimidazole-4,5-dicarboxamide

C46H64N4O2 — CID 155540028

IUPAC4-N,5-N-bis[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-methylimidazole-4,5-dicarboxamide
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=O)c3ncn(C)c3C(=O)NC[C@]3(C)CCC[C@]4(C)c5ccc(C(C)C)cc5CC[C@@H]34)CCC[C@]21C
InChIInChI=1S/C46H64N4O2/c1-29(2)31-12-16-35-33(24-31)14-18-37-43(5,20-10-22-45(35,37)7)26-47-41(51)39-40(50(9)28-49-39)42(52)48-27-44(6)21-11-23-46(8)36-17-13-32(30(3)4)25-34(36)15-19-38(44)46/h12-13,16-17,24-25,28-30,37-38H,10-11,14-15,18-23,26-27H2,1-9H3,(H,47,51)(H,48,52)/t37-,38-,43-,44-,45+,46+/m0/s1
InChIKeyIASVMPXJQUOUEV-FGFPVNBJSA-N
MW705.04 g/mol
LogP9.55
Rot. Bonds8

About 4-N,5-N-bis[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-methylimidazole-4,5-dicarboxamide

4-N,5-N-bis[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-methylimidazole-4,5-dicarboxamide (PubChem CID 155540028) has the molecular formula C46H64N4O2 and a molecular weight of 705.04 g/mol. Its IUPAC name is 4-N,5-N-bis[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-methylimidazole-4,5-dicarboxamide.

Molecular Properties

Compound Name4-N,5-N-bis[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-methylimidazole-4,5-dicarboxamide
PubChem CID155540028
Molecular FormulaC46H64N4O2
Molecular Weight705.04 g/mol
Exact Mass704.50
IUPAC Name4-N,5-N-bis[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-methylimidazole-4,5-dicarboxamide
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=O)c3ncn(C)c3C(=O)NC[C@]3(C)CCC[C@]4(C)c5ccc(C(C)C)cc5CC[C@@H]34)CCC[C@]21C
InChIInChI=1S/C46H64N4O2/c1-29(2)31-12-16-35-33(24-31)14-18-37-43(5,20-10-22-45(35,37)7)26-47-41(51)39-40(50(9)28-49-39)42(52)48-27-44(6)21-11-23-46(8)36-17-13-32(30(3)4)25-34(36)15-19-38(44)46/h12-13,16-17,24-25,28-30,37-38H,10-11,14-15,18-23,26-27H2,1-9H3,(H,47,51)(H,48,52)/t37-,38-,43-,44-,45+,46+/m0/s1
InChIKeyIASVMPXJQUOUEV-FGFPVNBJSA-N
XLogP9.55
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.04
LogP ≤ 59.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-N,5-N-bis[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-methylimidazole-4,5-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N,5-N-bis[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-methylimidazole-4,5-dicarboxamide?
The IUPAC name of 4-N,5-N-bis[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-methylimidazole-4,5-dicarboxamide (CID 155540028) is 4-N,5-N-bis[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-methylimidazole-4,5-dicarboxamide.
What is the SMILES notation for 4-N,5-N-bis[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-methylimidazole-4,5-dicarboxamide?
The canonical SMILES for 4-N,5-N-bis[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-methylimidazole-4,5-dicarboxamide is CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=O)c3ncn(C)c3C(=O)NC[C@]3(C)CCC[C@]4(C)c5ccc(C(C)C)cc5CC[C@@H]34)CCC[C@]21C.
What is the InChIKey of 4-N,5-N-bis[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-methylimidazole-4,5-dicarboxamide?
The InChIKey is IASVMPXJQUOUEV-FGFPVNBJSA-N. The full InChI is InChI=1S/C46H64N4O2/c1-29(2)31-12-16-35-33(24-31)14-18-37-43(5,20-10-22-45(35,37)7)26-47-41(51)39-40(50(9)28-49-39)42(52)48-27-44(6)21-11-23-46(8)36-17-13-32(30(3)4)25-34(36)15-19-38(44)46/h12-13,16-17,24-25,28-30,37-38H,10-11,14-15,18-23,26-27H2,1-9H3,(H,47,51)(H,48,52)/t37-,38-,43-,44-,45+,46+/m0/s1.
What are the key properties of 4-N,5-N-bis[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-methylimidazole-4,5-dicarboxamide?
4-N,5-N-bis[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-methylimidazole-4,5-dicarboxamide has a molecular weight of 705.04 g/mol, XLogP of 9.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,5-N-bis[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-methylimidazole-4,5-dicarboxamide is sourced from PubChem (CID 155540028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).