(1S,3S,4R)-4-[(4R,7aR)-7a-methyl-1-methylidene-4-[(pyridin-3-ylmethylamino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol

C25H38N2O2 — CID 11372932

IUPAC(1S,3S,4R)-4-[(4R,7aR)-7a-methyl-1-methylidene-4-[(pyridin-3-ylmethylamino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol
SMILESC=C1CCC2[C@@H](CNCc3cccnc3)C([C@@]3(C)CC[C@H](O)C[C@@H]3O)CC[C@@]12C
InChIInChI=1S/C25H38N2O2/c1-17-6-7-21-20(16-27-15-18-5-4-12-26-14-18)22(9-11-24(17,21)2)25(3)10-8-19(28)13-23(25)29/h4-5,12,14,19-23,27-29H,1,6-11,13,15-16H2,2-3H3/t19-,20+,21?,22?,23-,24-,25+/m0/s1
InChIKeyZVCMQGJNEDBLRW-FWNDPPAWSA-N
MW398.59 g/mol
LogP4.08
Rot. Bonds5

About (1S,3S,4R)-4-[(4R,7aR)-7a-methyl-1-methylidene-4-[(pyridin-3-ylmethylamino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol

(1S,3S,4R)-4-[(4R,7aR)-7a-methyl-1-methylidene-4-[(pyridin-3-ylmethylamino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol (PubChem CID 11372932) has the molecular formula C25H38N2O2 and a molecular weight of 398.59 g/mol. Its IUPAC name is (1S,3S,4R)-4-[(4R,7aR)-7a-methyl-1-methylidene-4-[(pyridin-3-ylmethylamino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol.

Molecular Properties

Compound Name(1S,3S,4R)-4-[(4R,7aR)-7a-methyl-1-methylidene-4-[(pyridin-3-ylmethylamino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol
PubChem CID11372932
Molecular FormulaC25H38N2O2
Molecular Weight398.59 g/mol
Exact Mass398.29
IUPAC Name(1S,3S,4R)-4-[(4R,7aR)-7a-methyl-1-methylidene-4-[(pyridin-3-ylmethylamino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol
SMILESC=C1CCC2[C@@H](CNCc3cccnc3)C([C@@]3(C)CC[C@H](O)C[C@@H]3O)CC[C@@]12C
InChIInChI=1S/C25H38N2O2/c1-17-6-7-21-20(16-27-15-18-5-4-12-26-14-18)22(9-11-24(17,21)2)25(3)10-8-19(28)13-23(25)29/h4-5,12,14,19-23,27-29H,1,6-11,13,15-16H2,2-3H3/t19-,20+,21?,22?,23-,24-,25+/m0/s1
InChIKeyZVCMQGJNEDBLRW-FWNDPPAWSA-N
XLogP4.08
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.59
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R)-4-[(4R,7aR)-7a-methyl-1-methylidene-4-[(pyridin-3-ylmethylamino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol?
The IUPAC name of (1S,3S,4R)-4-[(4R,7aR)-7a-methyl-1-methylidene-4-[(pyridin-3-ylmethylamino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol (CID 11372932) is (1S,3S,4R)-4-[(4R,7aR)-7a-methyl-1-methylidene-4-[(pyridin-3-ylmethylamino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol.
What is the SMILES notation for (1S,3S,4R)-4-[(4R,7aR)-7a-methyl-1-methylidene-4-[(pyridin-3-ylmethylamino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol?
The canonical SMILES for (1S,3S,4R)-4-[(4R,7aR)-7a-methyl-1-methylidene-4-[(pyridin-3-ylmethylamino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol is C=C1CCC2[C@@H](CNCc3cccnc3)C([C@@]3(C)CC[C@H](O)C[C@@H]3O)CC[C@@]12C.
What is the InChIKey of (1S,3S,4R)-4-[(4R,7aR)-7a-methyl-1-methylidene-4-[(pyridin-3-ylmethylamino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol?
The InChIKey is ZVCMQGJNEDBLRW-FWNDPPAWSA-N. The full InChI is InChI=1S/C25H38N2O2/c1-17-6-7-21-20(16-27-15-18-5-4-12-26-14-18)22(9-11-24(17,21)2)25(3)10-8-19(28)13-23(25)29/h4-5,12,14,19-23,27-29H,1,6-11,13,15-16H2,2-3H3/t19-,20+,21?,22?,23-,24-,25+/m0/s1.
What are the key properties of (1S,3S,4R)-4-[(4R,7aR)-7a-methyl-1-methylidene-4-[(pyridin-3-ylmethylamino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol?
(1S,3S,4R)-4-[(4R,7aR)-7a-methyl-1-methylidene-4-[(pyridin-3-ylmethylamino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol has a molecular weight of 398.59 g/mol, XLogP of 4.08, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R)-4-[(4R,7aR)-7a-methyl-1-methylidene-4-[(pyridin-3-ylmethylamino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol is sourced from PubChem (CID 11372932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).