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

C24H27N3O3 — CID 9490164

IUPACN-[2-(4-tert-butylphenoxy)ethyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
SMILESCC(C)(C)c1ccc(OCCNC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1
InChIInChI=1S/C24H27N3O3/c1-24(2,3)17-7-9-18(10-8-17)30-14-12-25-22(28)16-6-11-19-20(15-16)26-21-5-4-13-27(21)23(19)29/h6-11,15H,4-5,12-14H2,1-3H3,(H,25,28)
InChIKeyPKPJGNJNRSFBRV-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.45
Rot. Bonds5

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

N-[2-(4-tert-butylphenoxy)ethyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide (PubChem CID 9490164) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is N-[2-(4-tert-butylphenoxy)ethyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide.

Molecular Properties

Compound NameN-[2-(4-tert-butylphenoxy)ethyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
PubChem CID9490164
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC NameN-[2-(4-tert-butylphenoxy)ethyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
SMILESCC(C)(C)c1ccc(OCCNC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1
InChIInChI=1S/C24H27N3O3/c1-24(2,3)17-7-9-18(10-8-17)30-14-12-25-22(28)16-6-11-19-20(15-16)26-21-5-4-13-27(21)23(19)29/h6-11,15H,4-5,12-14H2,1-3H3,(H,25,28)
InChIKeyPKPJGNJNRSFBRV-UHFFFAOYSA-N
XLogP3.45
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-chlorophenoxy)ethyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 55724719
N-ethyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22551018
N-(3-cyclohexyloxypropyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 24516405
3-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]propanoic acid
CID 119351395
[2-(4-tert-butylanilino)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 8525990
2-(4-methoxyphenoxy)ethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2647094
N-[3-(diethylamino)propyl]-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22550935
2-(4-cyanophenoxy)ethyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 17483423
N-[3-(4-methylpiperazin-1-yl)propyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 20888925
2-(4-methylphenoxy)ethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2107315
N-(2-benzylsulfanylethyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 9490294
N'-butanoyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbohydrazide
CID 154853312

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butylphenoxy)ethyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide?
The IUPAC name of N-[2-(4-tert-butylphenoxy)ethyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide (CID 9490164) is N-[2-(4-tert-butylphenoxy)ethyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide.
What is the SMILES notation for N-[2-(4-tert-butylphenoxy)ethyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide?
The canonical SMILES for N-[2-(4-tert-butylphenoxy)ethyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide is CC(C)(C)c1ccc(OCCNC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1.
What is the InChIKey of N-[2-(4-tert-butylphenoxy)ethyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide?
The InChIKey is PKPJGNJNRSFBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-24(2,3)17-7-9-18(10-8-17)30-14-12-25-22(28)16-6-11-19-20(15-16)26-21-5-4-13-27(21)23(19)29/h6-11,15H,4-5,12-14H2,1-3H3,(H,25,28).
What are the key properties of N-[2-(4-tert-butylphenoxy)ethyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide?
N-[2-(4-tert-butylphenoxy)ethyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide has a molecular weight of 405.50 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butylphenoxy)ethyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide is sourced from PubChem (CID 9490164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).