3-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-propan-2-yl-1H-pyridin-2-one

C18H26N2O4 — CID 118773455

IUPAC3-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-propan-2-yl-1H-pyridin-2-one
SMILESCO[C@@]12CC[C@H](O)C[C@@H]1N(C(=O)c1ccc(C(C)C)[nH]c1=O)CC2
InChIInChI=1S/C18H26N2O4/c1-11(2)14-5-4-13(16(22)19-14)17(23)20-9-8-18(24-3)7-6-12(21)10-15(18)20/h4-5,11-12,15,21H,6-10H2,1-3H3,(H,19,22)/t12-,15-,18+/m0/s1
InChIKeyUQPIEIKWCPOSMN-XLWVJDPXSA-N
MW334.42 g/mol
LogP1.64
Rot. Bonds3

About 3-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-propan-2-yl-1H-pyridin-2-one

3-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-propan-2-yl-1H-pyridin-2-one (PubChem CID 118773455) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 3-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-propan-2-yl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-propan-2-yl-1H-pyridin-2-one
PubChem CID118773455
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name3-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-propan-2-yl-1H-pyridin-2-one
SMILESCO[C@@]12CC[C@H](O)C[C@@H]1N(C(=O)c1ccc(C(C)C)[nH]c1=O)CC2
InChIInChI=1S/C18H26N2O4/c1-11(2)14-5-4-13(16(22)19-14)17(23)20-9-8-18(24-3)7-6-12(21)10-15(18)20/h4-5,11-12,15,21H,6-10H2,1-3H3,(H,19,22)/t12-,15-,18+/m0/s1
InChIKeyUQPIEIKWCPOSMN-XLWVJDPXSA-N
XLogP1.64
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-propan-2-yl-1H-pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-propan-2-yl-1H-pyridin-2-one?
The IUPAC name of 3-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-propan-2-yl-1H-pyridin-2-one (CID 118773455) is 3-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-propan-2-yl-1H-pyridin-2-one.
What is the SMILES notation for 3-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-propan-2-yl-1H-pyridin-2-one?
The canonical SMILES for 3-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-propan-2-yl-1H-pyridin-2-one is CO[C@@]12CC[C@H](O)C[C@@H]1N(C(=O)c1ccc(C(C)C)[nH]c1=O)CC2.
What is the InChIKey of 3-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-propan-2-yl-1H-pyridin-2-one?
The InChIKey is UQPIEIKWCPOSMN-XLWVJDPXSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-11(2)14-5-4-13(16(22)19-14)17(23)20-9-8-18(24-3)7-6-12(21)10-15(18)20/h4-5,11-12,15,21H,6-10H2,1-3H3,(H,19,22)/t12-,15-,18+/m0/s1.
What are the key properties of 3-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-propan-2-yl-1H-pyridin-2-one?
3-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-propan-2-yl-1H-pyridin-2-one has a molecular weight of 334.42 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-propan-2-yl-1H-pyridin-2-one is sourced from PubChem (CID 118773455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).