(1S)-7-bromo-N-[2-(4-methoxyphenyl)ethyl]-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxamide

C21H22BrN3O2 — CID 171349665

IUPAC(1S)-7-bromo-N-[2-(4-methoxyphenyl)ethyl]-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxamide
SMILESCOc1ccc(CCNC(=O)[C@@H]2CCC3=Nc4ccc(Br)cc4CN32)cc1
InChIInChI=1S/C21H22BrN3O2/c1-27-17-5-2-14(3-6-17)10-11-23-21(26)19-8-9-20-24-18-7-4-16(22)12-15(18)13-25(19)20/h2-7,12,19H,8-11,13H2,1H3,(H,23,26)/t19-/m0/s1
InChIKeyIDXHIXKQBCSNGV-IBGZPJMESA-N
MW428.33 g/mol
LogP3.82
Rot. Bonds5

About (1S)-7-bromo-N-[2-(4-methoxyphenyl)ethyl]-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxamide

(1S)-7-bromo-N-[2-(4-methoxyphenyl)ethyl]-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxamide (PubChem CID 171349665) has the molecular formula C21H22BrN3O2 and a molecular weight of 428.33 g/mol. Its IUPAC name is (1S)-7-bromo-N-[2-(4-methoxyphenyl)ethyl]-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxamide.

Molecular Properties

Compound Name(1S)-7-bromo-N-[2-(4-methoxyphenyl)ethyl]-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxamide
PubChem CID171349665
Molecular FormulaC21H22BrN3O2
Molecular Weight428.33 g/mol
Exact Mass427.09
IUPAC Name(1S)-7-bromo-N-[2-(4-methoxyphenyl)ethyl]-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxamide
SMILESCOc1ccc(CCNC(=O)[C@@H]2CCC3=Nc4ccc(Br)cc4CN32)cc1
InChIInChI=1S/C21H22BrN3O2/c1-27-17-5-2-14(3-6-17)10-11-23-21(26)19-8-9-20-24-18-7-4-16(22)12-15(18)13-25(19)20/h2-7,12,19H,8-11,13H2,1H3,(H,23,26)/t19-/m0/s1
InChIKeyIDXHIXKQBCSNGV-IBGZPJMESA-N
XLogP3.82
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;1-(6-methoxy-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-1-yl)ethanone
CID 163384635
1-[(4-bromophenyl)methylsulfonyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 28632134
3-acetyl-N-[2-(4-methoxyphenyl)ethyl]-1,3-thiazolidine-4-carboxamide
CID 51093664
4-[2-(4-methoxyphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672169
2-[(4-bromophenyl)methylsulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 2971850
1-(3-bromophenyl)-N-[2-(4-methoxyphenyl)ethyl]cyclopropane-1-carboxamide
CID 134002168
1-[(3-bromophenyl)methylsulfonyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 92672014
1-[2-(3-bromophenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 108901593
1-[2-(4-methoxyphenyl)ethyl]-3-(1-methylpiperidin-4-yl)urea
CID 11493037
(2R)-N-[2-(4-methoxyphenyl)ethyl]-7-oxoazepane-2-carboxamide
CID 124626441
(3R)-1-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]-2-oxopyrrolidine-3-carboxamide
CID 93331110
(2R)-1-N-(3-methoxyphenyl)-2-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-1,2-dicarboxamide
CID 7420605

Frequently Asked Questions

What is the IUPAC name of (1S)-7-bromo-N-[2-(4-methoxyphenyl)ethyl]-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxamide?
The IUPAC name of (1S)-7-bromo-N-[2-(4-methoxyphenyl)ethyl]-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxamide (CID 171349665) is (1S)-7-bromo-N-[2-(4-methoxyphenyl)ethyl]-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxamide.
What is the SMILES notation for (1S)-7-bromo-N-[2-(4-methoxyphenyl)ethyl]-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxamide?
The canonical SMILES for (1S)-7-bromo-N-[2-(4-methoxyphenyl)ethyl]-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxamide is COc1ccc(CCNC(=O)[C@@H]2CCC3=Nc4ccc(Br)cc4CN32)cc1.
What is the InChIKey of (1S)-7-bromo-N-[2-(4-methoxyphenyl)ethyl]-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxamide?
The InChIKey is IDXHIXKQBCSNGV-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22BrN3O2/c1-27-17-5-2-14(3-6-17)10-11-23-21(26)19-8-9-20-24-18-7-4-16(22)12-15(18)13-25(19)20/h2-7,12,19H,8-11,13H2,1H3,(H,23,26)/t19-/m0/s1.
What are the key properties of (1S)-7-bromo-N-[2-(4-methoxyphenyl)ethyl]-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxamide?
(1S)-7-bromo-N-[2-(4-methoxyphenyl)ethyl]-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxamide has a molecular weight of 428.33 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-7-bromo-N-[2-(4-methoxyphenyl)ethyl]-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-1-carboxamide is sourced from PubChem (CID 171349665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).