(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-7a-methyl-1-methylidene-4-[[(4-nitrophenyl)methylamino]methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol

C27H40N2O4 — CID 86268489

IUPAC(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-7a-methyl-1-methylidene-4-[[(4-nitrophenyl)methylamino]methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
SMILESC=C1CC[C@H]2[C@H](CNCc3ccc([N+](=O)[O-])cc3)[C@@H]([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C
InChIInChI=1S/C27H40N2O4/c1-18-4-9-24-23(16-28-15-19-5-7-21(8-6-19)29(32)33)25(11-13-26(18,24)2)27(3)12-10-22(31)14-20(27)17-30/h5-8,20,22-25,28,30-31H,1,4,9-17H2,2-3H3/t20-,22+,23+,24+,25+,26-,27+/m1/s1
InChIKeyWNYFUKYJAVDCJJ-LZYXPVFYSA-N
MW456.63 g/mol
LogP4.84
Rot. Bonds7

About (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-7a-methyl-1-methylidene-4-[[(4-nitrophenyl)methylamino]methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol

(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-7a-methyl-1-methylidene-4-[[(4-nitrophenyl)methylamino]methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol (PubChem CID 86268489) has the molecular formula C27H40N2O4 and a molecular weight of 456.63 g/mol. Its IUPAC name is (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-7a-methyl-1-methylidene-4-[[(4-nitrophenyl)methylamino]methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol.

Molecular Properties

Compound Name(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-7a-methyl-1-methylidene-4-[[(4-nitrophenyl)methylamino]methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
PubChem CID86268489
Molecular FormulaC27H40N2O4
Molecular Weight456.63 g/mol
Exact Mass456.30
IUPAC Name(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-7a-methyl-1-methylidene-4-[[(4-nitrophenyl)methylamino]methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
SMILESC=C1CC[C@H]2[C@H](CNCc3ccc([N+](=O)[O-])cc3)[C@@H]([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C
InChIInChI=1S/C27H40N2O4/c1-18-4-9-24-23(16-28-15-19-5-7-21(8-6-19)29(32)33)25(11-13-26(18,24)2)27(3)12-10-22(31)14-20(27)17-30/h5-8,20,22-25,28,30-31H,1,4,9-17H2,2-3H3/t20-,22+,23+,24+,25+,26-,27+/m1/s1
InChIKeyWNYFUKYJAVDCJJ-LZYXPVFYSA-N
XLogP4.84
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.63
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-7a-methyl-1-methylidene-4-[[(4-nitrophenyl)methylamino]methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol?
The IUPAC name of (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-7a-methyl-1-methylidene-4-[[(4-nitrophenyl)methylamino]methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol (CID 86268489) is (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-7a-methyl-1-methylidene-4-[[(4-nitrophenyl)methylamino]methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol.
What is the SMILES notation for (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-7a-methyl-1-methylidene-4-[[(4-nitrophenyl)methylamino]methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol?
The canonical SMILES for (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-7a-methyl-1-methylidene-4-[[(4-nitrophenyl)methylamino]methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol is C=C1CC[C@H]2[C@H](CNCc3ccc([N+](=O)[O-])cc3)[C@@H]([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C.
What is the InChIKey of (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-7a-methyl-1-methylidene-4-[[(4-nitrophenyl)methylamino]methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol?
The InChIKey is WNYFUKYJAVDCJJ-LZYXPVFYSA-N. The full InChI is InChI=1S/C27H40N2O4/c1-18-4-9-24-23(16-28-15-19-5-7-21(8-6-19)29(32)33)25(11-13-26(18,24)2)27(3)12-10-22(31)14-20(27)17-30/h5-8,20,22-25,28,30-31H,1,4,9-17H2,2-3H3/t20-,22+,23+,24+,25+,26-,27+/m1/s1.
What are the key properties of (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-7a-methyl-1-methylidene-4-[[(4-nitrophenyl)methylamino]methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol?
(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-7a-methyl-1-methylidene-4-[[(4-nitrophenyl)methylamino]methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol has a molecular weight of 456.63 g/mol, XLogP of 4.84, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-7a-methyl-1-methylidene-4-[[(4-nitrophenyl)methylamino]methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol is sourced from PubChem (CID 86268489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).