N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanamide

C21H25N3O4 — CID 98226210

IUPACN-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanamide
SMILESCOc1cc2ncn(CCC(=O)NC[C@@H]3C[C@H]4C=C[C@H]3C4)c(=O)c2cc1OC
InChIInChI=1S/C21H25N3O4/c1-27-18-9-16-17(10-19(18)28-2)23-12-24(21(16)26)6-5-20(25)22-11-15-8-13-3-4-14(15)7-13/h3-4,9-10,12-15H,5-8,11H2,1-2H3,(H,22,25)/t13-,14-,15-/m0/s1
InChIKeyWMJKVAKSPLZBEN-KKUMJFAQSA-N
MW383.45 g/mol
LogP2.13
Rot. Bonds7

About N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanamide

N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanamide (PubChem CID 98226210) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanamide.

Molecular Properties

Compound NameN-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanamide
PubChem CID98226210
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC NameN-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanamide
SMILESCOc1cc2ncn(CCC(=O)NC[C@@H]3C[C@H]4C=C[C@H]3C4)c(=O)c2cc1OC
InChIInChI=1S/C21H25N3O4/c1-27-18-9-16-17(10-19(18)28-2)23-12-24(21(16)26)6-5-20(25)22-11-15-8-13-3-4-14(15)7-13/h3-4,9-10,12-15H,5-8,11H2,1-2H3,(H,22,25)/t13-,14-,15-/m0/s1
InChIKeyWMJKVAKSPLZBEN-KKUMJFAQSA-N
XLogP2.13
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanamide?
The IUPAC name of N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanamide (CID 98226210) is N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanamide.
What is the SMILES notation for N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanamide?
The canonical SMILES for N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanamide is COc1cc2ncn(CCC(=O)NC[C@@H]3C[C@H]4C=C[C@H]3C4)c(=O)c2cc1OC.
What is the InChIKey of N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanamide?
The InChIKey is WMJKVAKSPLZBEN-KKUMJFAQSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-27-18-9-16-17(10-19(18)28-2)23-12-24(21(16)26)6-5-20(25)22-11-15-8-13-3-4-14(15)7-13/h3-4,9-10,12-15H,5-8,11H2,1-2H3,(H,22,25)/t13-,14-,15-/m0/s1.
What are the key properties of N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanamide?
N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanamide has a molecular weight of 383.45 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanamide is sourced from PubChem (CID 98226210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).