(4R,4aR,9aS)-9-benzyl-4-hydroxy-2,7,7-trimethyl-3,4,4a,6,8,9a-hexahydro-1H-pyrido[3,4-b]indol-5-one

C21H28N2O2 — CID 11887386

IUPAC(4R,4aR,9aS)-9-benzyl-4-hydroxy-2,7,7-trimethyl-3,4,4a,6,8,9a-hexahydro-1H-pyrido[3,4-b]indol-5-one
SMILESCN1C[C@@H]2[C@@H](C3=C(CC(C)(C)CC3=O)N2Cc2ccccc2)[C@@H](O)C1
InChIInChI=1S/C21H28N2O2/c1-21(2)9-15-19(17(24)10-21)20-16(12-22(3)13-18(20)25)23(15)11-14-7-5-4-6-8-14/h4-8,16,18,20,25H,9-13H2,1-3H3/t16-,18+,20-/m1/s1
InChIKeyKOHMZZHVNVAGOM-IMFGXOCKSA-N
MW340.47 g/mol
LogP2.44
Rot. Bonds2

About (4R,4aR,9aS)-9-benzyl-4-hydroxy-2,7,7-trimethyl-3,4,4a,6,8,9a-hexahydro-1H-pyrido[3,4-b]indol-5-one

(4R,4aR,9aS)-9-benzyl-4-hydroxy-2,7,7-trimethyl-3,4,4a,6,8,9a-hexahydro-1H-pyrido[3,4-b]indol-5-one (PubChem CID 11887386) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is (4R,4aR,9aS)-9-benzyl-4-hydroxy-2,7,7-trimethyl-3,4,4a,6,8,9a-hexahydro-1H-pyrido[3,4-b]indol-5-one.

Molecular Properties

Compound Name(4R,4aR,9aS)-9-benzyl-4-hydroxy-2,7,7-trimethyl-3,4,4a,6,8,9a-hexahydro-1H-pyrido[3,4-b]indol-5-one
PubChem CID11887386
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name(4R,4aR,9aS)-9-benzyl-4-hydroxy-2,7,7-trimethyl-3,4,4a,6,8,9a-hexahydro-1H-pyrido[3,4-b]indol-5-one
SMILESCN1C[C@@H]2[C@@H](C3=C(CC(C)(C)CC3=O)N2Cc2ccccc2)[C@@H](O)C1
InChIInChI=1S/C21H28N2O2/c1-21(2)9-15-19(17(24)10-21)20-16(12-22(3)13-18(20)25)23(15)11-14-7-5-4-6-8-14/h4-8,16,18,20,25H,9-13H2,1-3H3/t16-,18+,20-/m1/s1
InChIKeyKOHMZZHVNVAGOM-IMFGXOCKSA-N
XLogP2.44
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4R,4aR,9aS)-9-benzyl-4-hydroxy-2,7,7-trimethyl-3,4,4a,6,8,9a-hexahydro-1H-pyrido[3,4-b]indol-5-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4R,4aR,9aS)-9-benzyl-4-hydroxy-2,7,7-trimethyl-3,4,4a,6,8,9a-hexahydro-1H-pyrido[3,4-b]indol-5-one?
The IUPAC name of (4R,4aR,9aS)-9-benzyl-4-hydroxy-2,7,7-trimethyl-3,4,4a,6,8,9a-hexahydro-1H-pyrido[3,4-b]indol-5-one (CID 11887386) is (4R,4aR,9aS)-9-benzyl-4-hydroxy-2,7,7-trimethyl-3,4,4a,6,8,9a-hexahydro-1H-pyrido[3,4-b]indol-5-one.
What is the SMILES notation for (4R,4aR,9aS)-9-benzyl-4-hydroxy-2,7,7-trimethyl-3,4,4a,6,8,9a-hexahydro-1H-pyrido[3,4-b]indol-5-one?
The canonical SMILES for (4R,4aR,9aS)-9-benzyl-4-hydroxy-2,7,7-trimethyl-3,4,4a,6,8,9a-hexahydro-1H-pyrido[3,4-b]indol-5-one is CN1C[C@@H]2[C@@H](C3=C(CC(C)(C)CC3=O)N2Cc2ccccc2)[C@@H](O)C1.
What is the InChIKey of (4R,4aR,9aS)-9-benzyl-4-hydroxy-2,7,7-trimethyl-3,4,4a,6,8,9a-hexahydro-1H-pyrido[3,4-b]indol-5-one?
The InChIKey is KOHMZZHVNVAGOM-IMFGXOCKSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-21(2)9-15-19(17(24)10-21)20-16(12-22(3)13-18(20)25)23(15)11-14-7-5-4-6-8-14/h4-8,16,18,20,25H,9-13H2,1-3H3/t16-,18+,20-/m1/s1.
What are the key properties of (4R,4aR,9aS)-9-benzyl-4-hydroxy-2,7,7-trimethyl-3,4,4a,6,8,9a-hexahydro-1H-pyrido[3,4-b]indol-5-one?
(4R,4aR,9aS)-9-benzyl-4-hydroxy-2,7,7-trimethyl-3,4,4a,6,8,9a-hexahydro-1H-pyrido[3,4-b]indol-5-one has a molecular weight of 340.47 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,9aS)-9-benzyl-4-hydroxy-2,7,7-trimethyl-3,4,4a,6,8,9a-hexahydro-1H-pyrido[3,4-b]indol-5-one is sourced from PubChem (CID 11887386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).