2-[[(4aR,7aS)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-3-methylquinazolin-4-one

C17H20N4O2 — CID 120684212

IUPAC2-[[(4aR,7aS)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-3-methylquinazolin-4-one
SMILESCn1c(CN2CCC[C@H]3C(=O)NC[C@H]32)nc2ccccc2c1=O
InChIInChI=1S/C17H20N4O2/c1-20-15(19-13-7-3-2-5-11(13)17(20)23)10-21-8-4-6-12-14(21)9-18-16(12)22/h2-3,5,7,12,14H,4,6,8-10H2,1H3,(H,18,22)/t12-,14-/m1/s1
InChIKeyLNWAUKDELCSVEE-TZMCWYRMSA-N
MW312.37 g/mol
LogP0.64
Rot. Bonds2

About 2-[[(4aR,7aS)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-3-methylquinazolin-4-one

2-[[(4aR,7aS)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-3-methylquinazolin-4-one (PubChem CID 120684212) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-[[(4aR,7aS)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-3-methylquinazolin-4-one.

Molecular Properties

Compound Name2-[[(4aR,7aS)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-3-methylquinazolin-4-one
PubChem CID120684212
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name2-[[(4aR,7aS)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-3-methylquinazolin-4-one
SMILESCn1c(CN2CCC[C@H]3C(=O)NC[C@H]32)nc2ccccc2c1=O
InChIInChI=1S/C17H20N4O2/c1-20-15(19-13-7-3-2-5-11(13)17(20)23)10-21-8-4-6-12-14(21)9-18-16(12)22/h2-3,5,7,12,14H,4,6,8-10H2,1H3,(H,18,22)/t12-,14-/m1/s1
InChIKeyLNWAUKDELCSVEE-TZMCWYRMSA-N
XLogP0.64
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[(4aR,7aS)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-3-methylquinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4aR,7aS)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-3-methylquinazolin-4-one?
The IUPAC name of 2-[[(4aR,7aS)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-3-methylquinazolin-4-one (CID 120684212) is 2-[[(4aR,7aS)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-3-methylquinazolin-4-one.
What is the SMILES notation for 2-[[(4aR,7aS)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-3-methylquinazolin-4-one?
The canonical SMILES for 2-[[(4aR,7aS)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-3-methylquinazolin-4-one is Cn1c(CN2CCC[C@H]3C(=O)NC[C@H]32)nc2ccccc2c1=O.
What is the InChIKey of 2-[[(4aR,7aS)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-3-methylquinazolin-4-one?
The InChIKey is LNWAUKDELCSVEE-TZMCWYRMSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-20-15(19-13-7-3-2-5-11(13)17(20)23)10-21-8-4-6-12-14(21)9-18-16(12)22/h2-3,5,7,12,14H,4,6,8-10H2,1H3,(H,18,22)/t12-,14-/m1/s1.
What are the key properties of 2-[[(4aR,7aS)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-3-methylquinazolin-4-one?
2-[[(4aR,7aS)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-3-methylquinazolin-4-one has a molecular weight of 312.37 g/mol, XLogP of 0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4aR,7aS)-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-3-methylquinazolin-4-one is sourced from PubChem (CID 120684212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).