3-[3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-3-oxopropyl]quinazolin-4-one

C20H25N3O4 — CID 119063557

IUPAC3-[3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-3-oxopropyl]quinazolin-4-one
SMILESCO[C@@]12CC[C@@H](O)C[C@@H]1N(C(=O)CCn1cnc3ccccc3c1=O)CC2
InChIInChI=1S/C20H25N3O4/c1-27-20-8-6-14(24)12-17(20)23(11-9-20)18(25)7-10-22-13-21-16-5-3-2-4-15(16)19(22)26/h2-5,13-14,17,24H,6-12H2,1H3/t14-,17+,20-/m1/s1
InChIKeyHZTPNQHJQWKXPF-CFLQYTFWSA-N
MW371.44 g/mol
LogP1.32
Rot. Bonds4

About 3-[3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-3-oxopropyl]quinazolin-4-one

3-[3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-3-oxopropyl]quinazolin-4-one (PubChem CID 119063557) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 3-[3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-3-oxopropyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-3-oxopropyl]quinazolin-4-one
PubChem CID119063557
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name3-[3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-3-oxopropyl]quinazolin-4-one
SMILESCO[C@@]12CC[C@@H](O)C[C@@H]1N(C(=O)CCn1cnc3ccccc3c1=O)CC2
InChIInChI=1S/C20H25N3O4/c1-27-20-8-6-14(24)12-17(20)23(11-9-20)18(25)7-10-22-13-21-16-5-3-2-4-15(16)19(22)26/h2-5,13-14,17,24H,6-12H2,1H3/t14-,17+,20-/m1/s1
InChIKeyHZTPNQHJQWKXPF-CFLQYTFWSA-N
XLogP1.32
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-3-oxopropyl]quinazolin-4-one with MolForge

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Related Compounds

1-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-3-(benzimidazol-1-yl)propan-1-one
CID 118761837
1-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one
CID 118772404
3-[3-[(2S)-2-methylpiperidin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 95577677
3-[3-oxo-3-(2-phenylpyrrolidin-1-yl)propyl]quinazolin-4-one
CID 51319060
3-[3-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 128984837
3-[3-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 128983150
3-[3-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 42893868
3-[3-[(2S)-2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 124698567
methyl (2S,4R)-4-methoxy-1-[3-(4-oxoquinazolin-3-yl)propanoyl]pyrrolidine-2-carboxylate
CID 99984230
3-[3-[(2R)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 124692808
3-[3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]quinazolin-4-one
CID 51280886
3-(3-oxo-3-piperidin-1-ylpropyl)quinazolin-4-one
CID 4974516

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-3-oxopropyl]quinazolin-4-one?
The IUPAC name of 3-[3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-3-oxopropyl]quinazolin-4-one (CID 119063557) is 3-[3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-3-oxopropyl]quinazolin-4-one.
What is the SMILES notation for 3-[3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-3-oxopropyl]quinazolin-4-one?
The canonical SMILES for 3-[3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-3-oxopropyl]quinazolin-4-one is CO[C@@]12CC[C@@H](O)C[C@@H]1N(C(=O)CCn1cnc3ccccc3c1=O)CC2.
What is the InChIKey of 3-[3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-3-oxopropyl]quinazolin-4-one?
The InChIKey is HZTPNQHJQWKXPF-CFLQYTFWSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-27-20-8-6-14(24)12-17(20)23(11-9-20)18(25)7-10-22-13-21-16-5-3-2-4-15(16)19(22)26/h2-5,13-14,17,24H,6-12H2,1H3/t14-,17+,20-/m1/s1.
What are the key properties of 3-[3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-3-oxopropyl]quinazolin-4-one?
3-[3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-3-oxopropyl]quinazolin-4-one has a molecular weight of 371.44 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3aR,6R,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-3-oxopropyl]quinazolin-4-one is sourced from PubChem (CID 119063557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).