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

C18H27N3O4 — CID 118786906

IUPAC4-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-tert-butyl-1H-pyrimidin-2-one
SMILESCO[C@@]12CC[C@H](O)C[C@@H]1N(C(=O)c1cc(C(C)(C)C)[nH]c(=O)n1)CC2
InChIInChI=1S/C18H27N3O4/c1-17(2,3)13-10-12(19-16(24)20-13)15(23)21-8-7-18(25-4)6-5-11(22)9-14(18)21/h10-11,14,22H,5-9H2,1-4H3,(H,19,20,24)/t11-,14-,18+/m0/s1
InChIKeySZQOFRUXFIOVIM-KQYVJACZSA-N
MW349.43 g/mol
LogP1.21
Rot. Bonds2

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

4-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-tert-butyl-1H-pyrimidin-2-one (PubChem CID 118786906) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is 4-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-tert-butyl-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-tert-butyl-1H-pyrimidin-2-one
PubChem CID118786906
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name4-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-tert-butyl-1H-pyrimidin-2-one
SMILESCO[C@@]12CC[C@H](O)C[C@@H]1N(C(=O)c1cc(C(C)(C)C)[nH]c(=O)n1)CC2
InChIInChI=1S/C18H27N3O4/c1-17(2,3)13-10-12(19-16(24)20-13)15(23)21-8-7-18(25-4)6-5-11(22)9-14(18)21/h10-11,14,22H,5-9H2,1-4H3,(H,19,20,24)/t11-,14-,18+/m0/s1
InChIKeySZQOFRUXFIOVIM-KQYVJACZSA-N
XLogP1.21
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-tert-butyl-1H-pyrimidin-2-one?
The IUPAC name of 4-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-tert-butyl-1H-pyrimidin-2-one (CID 118786906) is 4-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-tert-butyl-1H-pyrimidin-2-one.
What is the SMILES notation for 4-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-tert-butyl-1H-pyrimidin-2-one?
The canonical SMILES for 4-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-tert-butyl-1H-pyrimidin-2-one is CO[C@@]12CC[C@H](O)C[C@@H]1N(C(=O)c1cc(C(C)(C)C)[nH]c(=O)n1)CC2.
What is the InChIKey of 4-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-tert-butyl-1H-pyrimidin-2-one?
The InChIKey is SZQOFRUXFIOVIM-KQYVJACZSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-17(2,3)13-10-12(19-16(24)20-13)15(23)21-8-7-18(25-4)6-5-11(22)9-14(18)21/h10-11,14,22H,5-9H2,1-4H3,(H,19,20,24)/t11-,14-,18+/m0/s1.
What are the key properties of 4-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-tert-butyl-1H-pyrimidin-2-one?
4-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-tert-butyl-1H-pyrimidin-2-one has a molecular weight of 349.43 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-tert-butyl-1H-pyrimidin-2-one is sourced from PubChem (CID 118786906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).