N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-oxo-3H-quinazoline-2-carboxamide

C18H22N4O3 — CID 172671264

IUPACN-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-oxo-3H-quinazoline-2-carboxamide
SMILESCO[C@H]1C[C@@H]2CNC[C@@H]2C[C@@H]1NC(=O)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C18H22N4O3/c1-25-15-7-11-9-19-8-10(11)6-14(15)21-18(24)16-20-13-5-3-2-4-12(13)17(23)22-16/h2-5,10-11,14-15,19H,6-9H2,1H3,(H,21,24)(H,20,22,23)/t10-,11+,14-,15-/m0/s1
InChIKeyGFLOYJJRQRUZRV-JLUCKKNBSA-N
MW342.40 g/mol
LogP0.67
Rot. Bonds3

About N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-oxo-3H-quinazoline-2-carboxamide

N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-oxo-3H-quinazoline-2-carboxamide (PubChem CID 172671264) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-oxo-3H-quinazoline-2-carboxamide.

Molecular Properties

Compound NameN-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-oxo-3H-quinazoline-2-carboxamide
PubChem CID172671264
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC NameN-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-oxo-3H-quinazoline-2-carboxamide
SMILESCO[C@H]1C[C@@H]2CNC[C@@H]2C[C@@H]1NC(=O)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C18H22N4O3/c1-25-15-7-11-9-19-8-10(11)6-14(15)21-18(24)16-20-13-5-3-2-4-12(13)17(23)22-16/h2-5,10-11,14-15,19H,6-9H2,1H3,(H,21,24)(H,20,22,23)/t10-,11+,14-,15-/m0/s1
InChIKeyGFLOYJJRQRUZRV-JLUCKKNBSA-N
XLogP0.67
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-oxo-3H-quinazoline-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

4-oxo-N-phenyl-3H-quinazoline-2-carboxamide
CID 135794299
N-(2-methoxyphenyl)-4-oxo-3H-quinazoline-2-carboxamide
CID 137108213
4-oxo-N-[(3S)-5-oxo-1-propylpyrrolidin-3-yl]-3H-quinazoline-2-carboxamide
CID 136776065
N-[2-(4-methoxyphenyl)ethyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 135638515
N-(1-oxaspiro[4.4]nonan-4-yl)-4-oxo-3H-quinazoline-2-carboxamide
CID 136569834
N-(2-aminoethyl)-4-oxo-3H-quinazoline-2-carboxamide
CID 135629189
N-(2-hydroxy-4-methylpentyl)-4-oxo-3H-quinazoline-2-carboxamide
CID 136790311
4-oxo-N-(1-phenylethyl)-3H-quinazoline-2-carboxamide
CID 135653744
N-[2-[(2,2-diphenylacetyl)amino]ethyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 135658789
N-(1-hydroxypropan-2-yl)-4-oxo-3H-quinazoline-2-carboxamide
CID 136759238
N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]naphthalene-1-carboxamide;acetic acid
CID 172911117
N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxo-3H-quinazoline-2-carboxamide
CID 136829251

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-oxo-3H-quinazoline-2-carboxamide?
The IUPAC name of N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-oxo-3H-quinazoline-2-carboxamide (CID 172671264) is N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-oxo-3H-quinazoline-2-carboxamide.
What is the SMILES notation for N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-oxo-3H-quinazoline-2-carboxamide?
The canonical SMILES for N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-oxo-3H-quinazoline-2-carboxamide is CO[C@H]1C[C@@H]2CNC[C@@H]2C[C@@H]1NC(=O)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-oxo-3H-quinazoline-2-carboxamide?
The InChIKey is GFLOYJJRQRUZRV-JLUCKKNBSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-25-15-7-11-9-19-8-10(11)6-14(15)21-18(24)16-20-13-5-3-2-4-12(13)17(23)22-16/h2-5,10-11,14-15,19H,6-9H2,1H3,(H,21,24)(H,20,22,23)/t10-,11+,14-,15-/m0/s1.
What are the key properties of N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-oxo-3H-quinazoline-2-carboxamide?
N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-oxo-3H-quinazoline-2-carboxamide has a molecular weight of 342.40 g/mol, XLogP of 0.67, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-oxo-3H-quinazoline-2-carboxamide is sourced from PubChem (CID 172671264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).