N-[1-(3,4-diethoxyphenyl)ethyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide

C24H27N3O4 — CID 42904912

IUPACN-[1-(3,4-diethoxyphenyl)ethyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
SMILESCCOc1ccc(C(C)NC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1OCC
InChIInChI=1S/C24H27N3O4/c1-4-30-20-11-9-16(14-21(20)31-5-2)15(3)25-23(28)17-8-10-18-19(13-17)26-22-7-6-12-27(22)24(18)29/h8-11,13-15H,4-7,12H2,1-3H3,(H,25,28)
InChIKeyDTSZORQZJJPRMK-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.63
Rot. Bonds7

About N-[1-(3,4-diethoxyphenyl)ethyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide

N-[1-(3,4-diethoxyphenyl)ethyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide (PubChem CID 42904912) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[1-(3,4-diethoxyphenyl)ethyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide.

Molecular Properties

Compound NameN-[1-(3,4-diethoxyphenyl)ethyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
PubChem CID42904912
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC NameN-[1-(3,4-diethoxyphenyl)ethyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
SMILESCCOc1ccc(C(C)NC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1OCC
InChIInChI=1S/C24H27N3O4/c1-4-30-20-11-9-16(14-21(20)31-5-2)15(3)25-23(28)17-8-10-18-19(13-17)26-22-7-6-12-27(22)24(18)29/h8-11,13-15H,4-7,12H2,1-3H3,(H,25,28)
InChIKeyDTSZORQZJJPRMK-UHFFFAOYSA-N
XLogP3.63
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-(4-chlorophenyl)ethyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 25489652
N-[1-(4-methylphenyl)propyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 42907525
N-[1-(4-ethylphenyl)-2-methylpropyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 45355620
N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 9262704
N-(2,5-diethoxyphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 26662337
N-[1-(4-chlorophenyl)propyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 16603671
N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100705940
13-oxo-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 55902382
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 135680283
N-ethyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22551018
ethyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate;hydrochloride
CID 13171282
N-[1-(3,4-dichlorophenyl)ethyl]-8-oxo-2,7,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraene-12-carboxamide
CID 166658677

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-diethoxyphenyl)ethyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide?
The IUPAC name of N-[1-(3,4-diethoxyphenyl)ethyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide (CID 42904912) is N-[1-(3,4-diethoxyphenyl)ethyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide.
What is the SMILES notation for N-[1-(3,4-diethoxyphenyl)ethyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide?
The canonical SMILES for N-[1-(3,4-diethoxyphenyl)ethyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide is CCOc1ccc(C(C)NC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1OCC.
What is the InChIKey of N-[1-(3,4-diethoxyphenyl)ethyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide?
The InChIKey is DTSZORQZJJPRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-4-30-20-11-9-16(14-21(20)31-5-2)15(3)25-23(28)17-8-10-18-19(13-17)26-22-7-6-12-27(22)24(18)29/h8-11,13-15H,4-7,12H2,1-3H3,(H,25,28).
What are the key properties of N-[1-(3,4-diethoxyphenyl)ethyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide?
N-[1-(3,4-diethoxyphenyl)ethyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide has a molecular weight of 421.50 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-diethoxyphenyl)ethyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide is sourced from PubChem (CID 42904912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).