(1R,3aR,4R,5S,7aR)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-5-(pyridin-3-ylmethylamino)-2,3,4,5,6,7-hexahydro-1H-inden-4-ol

C25H42N2O — CID 71582963

IUPAC(1R,3aR,4R,5S,7aR)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-5-(pyridin-3-ylmethylamino)-2,3,4,5,6,7-hexahydro-1H-inden-4-ol
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H](O)[C@@H](NCc3cccnc3)CC[C@]12C
InChIInChI=1S/C25H42N2O/c1-18(2)8-6-9-19(3)21-11-13-25(5)23(28)22(12-14-24(21,25)4)27-17-20-10-7-15-26-16-20/h7,10,15-16,18-19,21-23,27-28H,6,8-9,11-14,17H2,1-5H3/t19-,21-,22+,23+,24-,25+/m1/s1
InChIKeyKDEPGQJQTLNUKN-SCXVUIJOSA-N
MW386.62 g/mol
LogP5.58
Rot. Bonds8

About (1R,3aR,4R,5S,7aR)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-5-(pyridin-3-ylmethylamino)-2,3,4,5,6,7-hexahydro-1H-inden-4-ol

(1R,3aR,4R,5S,7aR)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-5-(pyridin-3-ylmethylamino)-2,3,4,5,6,7-hexahydro-1H-inden-4-ol (PubChem CID 71582963) has the molecular formula C25H42N2O and a molecular weight of 386.62 g/mol. Its IUPAC name is (1R,3aR,4R,5S,7aR)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-5-(pyridin-3-ylmethylamino)-2,3,4,5,6,7-hexahydro-1H-inden-4-ol.

Molecular Properties

Compound Name(1R,3aR,4R,5S,7aR)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-5-(pyridin-3-ylmethylamino)-2,3,4,5,6,7-hexahydro-1H-inden-4-ol
PubChem CID71582963
Molecular FormulaC25H42N2O
Molecular Weight386.62 g/mol
Exact Mass386.33
IUPAC Name(1R,3aR,4R,5S,7aR)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-5-(pyridin-3-ylmethylamino)-2,3,4,5,6,7-hexahydro-1H-inden-4-ol
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H](O)[C@@H](NCc3cccnc3)CC[C@]12C
InChIInChI=1S/C25H42N2O/c1-18(2)8-6-9-19(3)21-11-13-25(5)23(28)22(12-14-24(21,25)4)27-17-20-10-7-15-26-16-20/h7,10,15-16,18-19,21-23,27-28H,6,8-9,11-14,17H2,1-5H3/t19-,21-,22+,23+,24-,25+/m1/s1
InChIKeyKDEPGQJQTLNUKN-SCXVUIJOSA-N
XLogP5.58
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.62
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,3aR,4R,5S,7aR)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-5-(pyridin-3-ylmethylamino)-2,3,4,5,6,7-hexahydro-1H-inden-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,4R,5S,7aR)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-5-(pyridin-3-ylmethylamino)-2,3,4,5,6,7-hexahydro-1H-inden-4-ol?
The IUPAC name of (1R,3aR,4R,5S,7aR)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-5-(pyridin-3-ylmethylamino)-2,3,4,5,6,7-hexahydro-1H-inden-4-ol (CID 71582963) is (1R,3aR,4R,5S,7aR)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-5-(pyridin-3-ylmethylamino)-2,3,4,5,6,7-hexahydro-1H-inden-4-ol.
What is the SMILES notation for (1R,3aR,4R,5S,7aR)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-5-(pyridin-3-ylmethylamino)-2,3,4,5,6,7-hexahydro-1H-inden-4-ol?
The canonical SMILES for (1R,3aR,4R,5S,7aR)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-5-(pyridin-3-ylmethylamino)-2,3,4,5,6,7-hexahydro-1H-inden-4-ol is CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H](O)[C@@H](NCc3cccnc3)CC[C@]12C.
What is the InChIKey of (1R,3aR,4R,5S,7aR)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-5-(pyridin-3-ylmethylamino)-2,3,4,5,6,7-hexahydro-1H-inden-4-ol?
The InChIKey is KDEPGQJQTLNUKN-SCXVUIJOSA-N. The full InChI is InChI=1S/C25H42N2O/c1-18(2)8-6-9-19(3)21-11-13-25(5)23(28)22(12-14-24(21,25)4)27-17-20-10-7-15-26-16-20/h7,10,15-16,18-19,21-23,27-28H,6,8-9,11-14,17H2,1-5H3/t19-,21-,22+,23+,24-,25+/m1/s1.
What are the key properties of (1R,3aR,4R,5S,7aR)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-5-(pyridin-3-ylmethylamino)-2,3,4,5,6,7-hexahydro-1H-inden-4-ol?
(1R,3aR,4R,5S,7aR)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-5-(pyridin-3-ylmethylamino)-2,3,4,5,6,7-hexahydro-1H-inden-4-ol has a molecular weight of 386.62 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,4R,5S,7aR)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-5-(pyridin-3-ylmethylamino)-2,3,4,5,6,7-hexahydro-1H-inden-4-ol is sourced from PubChem (CID 71582963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).