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

C27H41N3O4 — CID 90956490

IUPAC(1S,3S,4R)-4-[(4R,7aS)-2-amino-7a-methyl-1-methylidene-4-[[(3-nitrophenyl)methylamino]methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
SMILESC=C1C(N)CC2[C@H](CNCc3cccc([N+](=O)[O-])c3)C([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C
InChIInChI=1S/C27H41N3O4/c1-17-25(28)13-24-22(15-29-14-18-5-4-6-20(11-18)30(33)34)23(8-10-26(17,24)2)27(3)9-7-21(32)12-19(27)16-31/h4-6,11,19,21-25,29,31-32H,1,7-10,12-16,28H2,2-3H3/t19-,21+,22-,23?,24?,25?,26-,27+/m1/s1
InChIKeyKZTQOPXKJPIJJD-JYSZOJIYSA-N
MW471.64 g/mol
LogP3.78
Rot. Bonds7

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

(1S,3S,4R)-4-[(4R,7aS)-2-amino-7a-methyl-1-methylidene-4-[[(3-nitrophenyl)methylamino]methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol (PubChem CID 90956490) has the molecular formula C27H41N3O4 and a molecular weight of 471.64 g/mol. Its IUPAC name is (1S,3S,4R)-4-[(4R,7aS)-2-amino-7a-methyl-1-methylidene-4-[[(3-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-[(4R,7aS)-2-amino-7a-methyl-1-methylidene-4-[[(3-nitrophenyl)methylamino]methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
PubChem CID90956490
Molecular FormulaC27H41N3O4
Molecular Weight471.64 g/mol
Exact Mass471.31
IUPAC Name(1S,3S,4R)-4-[(4R,7aS)-2-amino-7a-methyl-1-methylidene-4-[[(3-nitrophenyl)methylamino]methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
SMILESC=C1C(N)CC2[C@H](CNCc3cccc([N+](=O)[O-])c3)C([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C
InChIInChI=1S/C27H41N3O4/c1-17-25(28)13-24-22(15-29-14-18-5-4-6-20(11-18)30(33)34)23(8-10-26(17,24)2)27(3)9-7-21(32)12-19(27)16-31/h4-6,11,19,21-25,29,31-32H,1,7-10,12-16,28H2,2-3H3/t19-,21+,22-,23?,24?,25?,26-,27+/m1/s1
InChIKeyKZTQOPXKJPIJJD-JYSZOJIYSA-N
XLogP3.78
TPSA121.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.64
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[(4R,7aS)-2-amino-7a-methyl-1-methylidene-4-[[(3-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-[(4R,7aS)-2-amino-7a-methyl-1-methylidene-4-[[(3-nitrophenyl)methylamino]methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol (CID 90956490) is (1S,3S,4R)-4-[(4R,7aS)-2-amino-7a-methyl-1-methylidene-4-[[(3-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-[(4R,7aS)-2-amino-7a-methyl-1-methylidene-4-[[(3-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-[(4R,7aS)-2-amino-7a-methyl-1-methylidene-4-[[(3-nitrophenyl)methylamino]methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol is C=C1C(N)CC2[C@H](CNCc3cccc([N+](=O)[O-])c3)C([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C.
What is the InChIKey of (1S,3S,4R)-4-[(4R,7aS)-2-amino-7a-methyl-1-methylidene-4-[[(3-nitrophenyl)methylamino]methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol?
The InChIKey is KZTQOPXKJPIJJD-JYSZOJIYSA-N. The full InChI is InChI=1S/C27H41N3O4/c1-17-25(28)13-24-22(15-29-14-18-5-4-6-20(11-18)30(33)34)23(8-10-26(17,24)2)27(3)9-7-21(32)12-19(27)16-31/h4-6,11,19,21-25,29,31-32H,1,7-10,12-16,28H2,2-3H3/t19-,21+,22-,23?,24?,25?,26-,27+/m1/s1.
What are the key properties of (1S,3S,4R)-4-[(4R,7aS)-2-amino-7a-methyl-1-methylidene-4-[[(3-nitrophenyl)methylamino]methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol?
(1S,3S,4R)-4-[(4R,7aS)-2-amino-7a-methyl-1-methylidene-4-[[(3-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 471.64 g/mol, XLogP of 3.78, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R)-4-[(4R,7aS)-2-amino-7a-methyl-1-methylidene-4-[[(3-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 90956490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).