(5R)-5-[[7-bromo-4-[[4-(2-methoxybenzoyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-2,3-dimethylcyclohept-2-ene-1,4-dione

C31H33BrN4O4 — CID 143772107

IUPAC(5R)-5-[[7-bromo-4-[[4-(2-methoxybenzoyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-2,3-dimethylcyclohept-2-ene-1,4-dione
SMILESCOc1ccccc1C(=O)N1CCN(Cc2cc(N[C@@H]3CCC(=O)C(C)=C(C)C3=O)nc3cc(Br)ccc23)CC1
InChIInChI=1S/C31H33BrN4O4/c1-19-20(2)30(38)25(10-11-27(19)37)33-29-16-21(23-9-8-22(32)17-26(23)34-29)18-35-12-14-36(15-13-35)31(39)24-6-4-5-7-28(24)40-3/h4-9,16-17,25H,10-15,18H2,1-3H3,(H,33,34)/t25-/m1/s1
InChIKeyWIIMWEFEWKTENZ-RUZDIDTESA-N
MW605.53 g/mol
LogP5.01
Rot. Bonds6

About (5R)-5-[[7-bromo-4-[[4-(2-methoxybenzoyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-2,3-dimethylcyclohept-2-ene-1,4-dione

(5R)-5-[[7-bromo-4-[[4-(2-methoxybenzoyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-2,3-dimethylcyclohept-2-ene-1,4-dione (PubChem CID 143772107) has the molecular formula C31H33BrN4O4 and a molecular weight of 605.53 g/mol. Its IUPAC name is (5R)-5-[[7-bromo-4-[[4-(2-methoxybenzoyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-2,3-dimethylcyclohept-2-ene-1,4-dione.

Molecular Properties

Compound Name(5R)-5-[[7-bromo-4-[[4-(2-methoxybenzoyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-2,3-dimethylcyclohept-2-ene-1,4-dione
PubChem CID143772107
Molecular FormulaC31H33BrN4O4
Molecular Weight605.53 g/mol
Exact Mass604.17
IUPAC Name(5R)-5-[[7-bromo-4-[[4-(2-methoxybenzoyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-2,3-dimethylcyclohept-2-ene-1,4-dione
SMILESCOc1ccccc1C(=O)N1CCN(Cc2cc(N[C@@H]3CCC(=O)C(C)=C(C)C3=O)nc3cc(Br)ccc23)CC1
InChIInChI=1S/C31H33BrN4O4/c1-19-20(2)30(38)25(10-11-27(19)37)33-29-16-21(23-9-8-22(32)17-26(23)34-29)18-35-12-14-36(15-13-35)31(39)24-6-4-5-7-28(24)40-3/h4-9,16-17,25H,10-15,18H2,1-3H3,(H,33,34)/t25-/m1/s1
InChIKeyWIIMWEFEWKTENZ-RUZDIDTESA-N
XLogP5.01
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.53
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5R)-5-[[7-bromo-4-[[4-(2-methoxybenzoyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-2,3-dimethylcyclohept-2-ene-1,4-dione with MolForge

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Launch Full Analysis

Related Compounds

1-[[7-bromo-4-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-3,4-dimethylpyrrole-2,5-dione
CID 59840831
(2-cyclopropylquinolin-4-yl)-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]methanone
CID 17473888
(4-benzylpiperazin-1-yl)-(5-bromo-2-methoxyphenyl)methanone
CID 17174738
(2-methoxyphenyl)-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone
CID 34555816
butyl 4-[[7-bromo-2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)amino]quinolin-4-yl]methyl]piperazine-1-carboxylate
CID 175879467
naphthalen-1-yl-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1122414
(3-bromophenyl)-[4-(2-methoxybenzoyl)piperazin-1-yl]methanone
CID 108533598
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 9238489
[4-[(5-amino-1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 17129235
[6-bromo-2-(2-methoxyphenyl)quinolin-4-yl]-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]methanone
CID 17126628
[6-bromo-2-(3,4-dimethylphenyl)quinolin-4-yl]-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 17087828
[4-[(2-cyclopentyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 95853360

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[7-bromo-4-[[4-(2-methoxybenzoyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-2,3-dimethylcyclohept-2-ene-1,4-dione?
The IUPAC name of (5R)-5-[[7-bromo-4-[[4-(2-methoxybenzoyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-2,3-dimethylcyclohept-2-ene-1,4-dione (CID 143772107) is (5R)-5-[[7-bromo-4-[[4-(2-methoxybenzoyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-2,3-dimethylcyclohept-2-ene-1,4-dione.
What is the SMILES notation for (5R)-5-[[7-bromo-4-[[4-(2-methoxybenzoyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-2,3-dimethylcyclohept-2-ene-1,4-dione?
The canonical SMILES for (5R)-5-[[7-bromo-4-[[4-(2-methoxybenzoyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-2,3-dimethylcyclohept-2-ene-1,4-dione is COc1ccccc1C(=O)N1CCN(Cc2cc(N[C@@H]3CCC(=O)C(C)=C(C)C3=O)nc3cc(Br)ccc23)CC1.
What is the InChIKey of (5R)-5-[[7-bromo-4-[[4-(2-methoxybenzoyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-2,3-dimethylcyclohept-2-ene-1,4-dione?
The InChIKey is WIIMWEFEWKTENZ-RUZDIDTESA-N. The full InChI is InChI=1S/C31H33BrN4O4/c1-19-20(2)30(38)25(10-11-27(19)37)33-29-16-21(23-9-8-22(32)17-26(23)34-29)18-35-12-14-36(15-13-35)31(39)24-6-4-5-7-28(24)40-3/h4-9,16-17,25H,10-15,18H2,1-3H3,(H,33,34)/t25-/m1/s1.
What are the key properties of (5R)-5-[[7-bromo-4-[[4-(2-methoxybenzoyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-2,3-dimethylcyclohept-2-ene-1,4-dione?
(5R)-5-[[7-bromo-4-[[4-(2-methoxybenzoyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-2,3-dimethylcyclohept-2-ene-1,4-dione has a molecular weight of 605.53 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[[7-bromo-4-[[4-(2-methoxybenzoyl)piperazin-1-yl]methyl]quinolin-2-yl]amino]-2,3-dimethylcyclohept-2-ene-1,4-dione is sourced from PubChem (CID 143772107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).