[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine;1H-imidazole-4,5-dicarboxylic acid

C25H35N3O4 — CID 155549915

IUPAC[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine;1H-imidazole-4,5-dicarboxylic acid
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CN)CCC[C@]21C.O=C(O)c1nc[nH]c1C(=O)O
InChIInChI=1S/C20H31N.C5H4N2O4/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4;8-4(9)2-3(5(10)11)7-1-6-2/h6,8,12,14,18H,5,7,9-11,13,21H2,1-4H3;1H,(H,6,7)(H,8,9)(H,10,11)/t18-,19-,20+;/m0./s1
InChIKeyLCHDUQGXSNVFSL-WFBUOHSLSA-N
MW441.57 g/mol
LogP4.59
Rot. Bonds4

About [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine;1H-imidazole-4,5-dicarboxylic acid

[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine;1H-imidazole-4,5-dicarboxylic acid (PubChem CID 155549915) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine;1H-imidazole-4,5-dicarboxylic acid.

Molecular Properties

Compound Name[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine;1H-imidazole-4,5-dicarboxylic acid
PubChem CID155549915
Molecular FormulaC25H35N3O4
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC Name[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine;1H-imidazole-4,5-dicarboxylic acid
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CN)CCC[C@]21C.O=C(O)c1nc[nH]c1C(=O)O
InChIInChI=1S/C20H31N.C5H4N2O4/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4;8-4(9)2-3(5(10)11)7-1-6-2/h6,8,12,14,18H,5,7,9-11,13,21H2,1-4H3;1H,(H,6,7)(H,8,9)(H,10,11)/t18-,19-,20+;/m0./s1
InChIKeyLCHDUQGXSNVFSL-WFBUOHSLSA-N
XLogP4.59
TPSA129.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine;1H-imidazole-4,5-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine;1H-imidazole-4,5-dicarboxylic acid?
The IUPAC name of [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine;1H-imidazole-4,5-dicarboxylic acid (CID 155549915) is [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine;1H-imidazole-4,5-dicarboxylic acid.
What is the SMILES notation for [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine;1H-imidazole-4,5-dicarboxylic acid?
The canonical SMILES for [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine;1H-imidazole-4,5-dicarboxylic acid is CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CN)CCC[C@]21C.O=C(O)c1nc[nH]c1C(=O)O.
What is the InChIKey of [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine;1H-imidazole-4,5-dicarboxylic acid?
The InChIKey is LCHDUQGXSNVFSL-WFBUOHSLSA-N. The full InChI is InChI=1S/C20H31N.C5H4N2O4/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4;8-4(9)2-3(5(10)11)7-1-6-2/h6,8,12,14,18H,5,7,9-11,13,21H2,1-4H3;1H,(H,6,7)(H,8,9)(H,10,11)/t18-,19-,20+;/m0./s1.
What are the key properties of [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine;1H-imidazole-4,5-dicarboxylic acid?
[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine;1H-imidazole-4,5-dicarboxylic acid has a molecular weight of 441.57 g/mol, XLogP of 4.59, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine;1H-imidazole-4,5-dicarboxylic acid is sourced from PubChem (CID 155549915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).