4-amino-3-methoxybenzoic acid;3-methoxy-4-(prop-2-enoylamino)benzoic acid;N-[2-methoxy-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;prop-2-enoyl chloride;2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;hydrochloride

C59H63Cl2N9O11 — CID 157340280

IUPAC4-amino-3-methoxybenzoic acid;3-methoxy-4-(prop-2-enoylamino)benzoic acid;N-[2-methoxy-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;prop-2-enoyl chloride;2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;hydrochloride
SMILESC=CC(=O)Cl.C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3ncc4ccccc4n3)C2)cc1OC.C=CC(=O)Nc1ccc(C(=O)O)cc1OC.COc1cc(C(=O)O)ccc1N.Cl.c1ccc2nc(C[C@@H]3CCNC3)ncc2c1
InChIInChI=1S/C24H24N4O3.C13H15N3.C11H11NO4.C8H9NO3.C3H3ClO.ClH/c1-3-23(29)27-20-9-8-17(13-21(20)31-2)24(30)28-11-10-16(15-28)12-22-25-14-18-6-4-5-7-19(18)26-22;1-2-4-12-11(3-1)9-15-13(16-12)7-10-5-6-14-8-10;1-3-10(13)12-8-5-4-7(11(14)15)6-9(8)16-2;1-12-7-4-5(8(10)11)2-3-6(7)9;1-2-3(4)5;/h3-9,13-14,16H,1,10-12,15H2,2H3,(H,27,29);1-4,9-10,14H,5-8H2;3-6H,1H2,2H3,(H,12,13)(H,14,15);2-4H,9H2,1H3,(H,10,11);2H,1H2;1H/t16-;10-;;;;/m00..../s1
InChIKeyHOKUECUJYGXFQV-FYNINIGASA-N
MW1145.11 g/mol
LogP9.10
Rot. Bonds15

About 4-amino-3-methoxybenzoic acid;3-methoxy-4-(prop-2-enoylamino)benzoic acid;N-[2-methoxy-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;prop-2-enoyl chloride;2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;hydrochloride

4-amino-3-methoxybenzoic acid;3-methoxy-4-(prop-2-enoylamino)benzoic acid;N-[2-methoxy-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;prop-2-enoyl chloride;2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;hydrochloride (PubChem CID 157340280) has the molecular formula C59H63Cl2N9O11 and a molecular weight of 1145.11 g/mol. Its IUPAC name is 4-amino-3-methoxybenzoic acid;3-methoxy-4-(prop-2-enoylamino)benzoic acid;N-[2-methoxy-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;prop-2-enoyl chloride;2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;hydrochloride.

Molecular Properties

Compound Name4-amino-3-methoxybenzoic acid;3-methoxy-4-(prop-2-enoylamino)benzoic acid;N-[2-methoxy-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;prop-2-enoyl chloride;2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;hydrochloride
PubChem CID157340280
Molecular FormulaC59H63Cl2N9O11
Molecular Weight1145.11 g/mol
Exact Mass1143.40
IUPAC Name4-amino-3-methoxybenzoic acid;3-methoxy-4-(prop-2-enoylamino)benzoic acid;N-[2-methoxy-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;prop-2-enoyl chloride;2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;hydrochloride
SMILESC=CC(=O)Cl.C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3ncc4ccccc4n3)C2)cc1OC.C=CC(=O)Nc1ccc(C(=O)O)cc1OC.COc1cc(C(=O)O)ccc1N.Cl.c1ccc2nc(C[C@@H]3CCNC3)ncc2c1
InChIInChI=1S/C24H24N4O3.C13H15N3.C11H11NO4.C8H9NO3.C3H3ClO.ClH/c1-3-23(29)27-20-9-8-17(13-21(20)31-2)24(30)28-11-10-16(15-28)12-22-25-14-18-6-4-5-7-19(18)26-22;1-2-4-12-11(3-1)9-15-13(16-12)7-10-5-6-14-8-10;1-3-10(13)12-8-5-4-7(11(14)15)6-9(8)16-2;1-12-7-4-5(8(10)11)2-3-6(7)9;1-2-3(4)5;/h3-9,13-14,16H,1,10-12,15H2,2H3,(H,27,29);1-4,9-10,14H,5-8H2;3-6H,1H2,2H3,(H,12,13)(H,14,15);2-4H,9H2,1H3,(H,10,11);2H,1H2;1H/t16-;10-;;;;/m00..../s1
InChIKeyHOKUECUJYGXFQV-FYNINIGASA-N
XLogP9.10
TPSA287.48 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001145.11
LogP ≤ 59.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-amino-3-methoxybenzoic acid;3-methoxy-4-(prop-2-enoylamino)benzoic acid;N-[2-methoxy-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;prop-2-enoyl chloride;2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;hydrochloride with MolForge

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Related Compounds

N-[2-methoxy-4-[8-methyl-3-[4-(4-methylpiperazin-1-yl)cyclohexyl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-1-methylindole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 53345197
4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxybenzoic acid;4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;1-methylpiperidin-4-amine
CID 161791432
N-[4-[3-[4-(4-acetylpiperazin-1-yl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 53345199
4-[[7-[(2,6-Dimethylphenyl)carbamoyl]-5,6-dihydropyrimido[4,5-e]indolizin-2-yl]amino]-3-methoxybenzoic acid
CID 122625514
4-[[(7R)-8-cyclohexyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;4-[[(7R)-5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;4-[[(7R)-7-ethyl-5-methyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid
CID 157190608
(E)-4-bromobut-2-enoyl chloride;(E)-4-(dimethylamino)-N-methyl-N-[4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]but-2-enamide;4-(methylamino)benzoic acid;[4-(methylamino)phenyl]-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]methanone;N-methylmethanamine;2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;hydrochloride
CID 157292353
N-[2-methoxy-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 157340281
4-amino-3-methoxybenzoic acid;N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2-methoxyphenyl]prop-2-enamide;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;3-methoxy-4-(prop-2-enoylamino)benzoic acid;prop-2-enoyl chloride;hydrochloride
CID 157481346
4-amino-3-methoxybenzoic acid;(4-amino-3-methoxyphenyl)-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]methanone;(E)-4-bromobut-2-enoyl chloride;(E)-4-(dimethylamino)-N-[2-methoxy-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]but-2-enamide;2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;hydrochloride
CID 157966024
(E)-4-(dimethylamino)-N-[2-methoxy-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]but-2-enamide
CID 157966026
1-[7-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-chloro-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid;prop-2-enoyl chloride;4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid;hydrochloride
CID 158050880
1-[7-[(3S)-3-[(5-chloro-4-methoxypyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-chloro-4-methoxy-N-[(3R)-pyrrolidin-3-yl]pyrimidin-2-amine;4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid;hydrochloride
CID 158085398

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methoxybenzoic acid;3-methoxy-4-(prop-2-enoylamino)benzoic acid;N-[2-methoxy-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;prop-2-enoyl chloride;2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;hydrochloride?
The IUPAC name of 4-amino-3-methoxybenzoic acid;3-methoxy-4-(prop-2-enoylamino)benzoic acid;N-[2-methoxy-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;prop-2-enoyl chloride;2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;hydrochloride (CID 157340280) is 4-amino-3-methoxybenzoic acid;3-methoxy-4-(prop-2-enoylamino)benzoic acid;N-[2-methoxy-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;prop-2-enoyl chloride;2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;hydrochloride.
What is the SMILES notation for 4-amino-3-methoxybenzoic acid;3-methoxy-4-(prop-2-enoylamino)benzoic acid;N-[2-methoxy-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;prop-2-enoyl chloride;2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;hydrochloride?
The canonical SMILES for 4-amino-3-methoxybenzoic acid;3-methoxy-4-(prop-2-enoylamino)benzoic acid;N-[2-methoxy-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;prop-2-enoyl chloride;2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;hydrochloride is C=CC(=O)Cl.C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3ncc4ccccc4n3)C2)cc1OC.C=CC(=O)Nc1ccc(C(=O)O)cc1OC.COc1cc(C(=O)O)ccc1N.Cl.c1ccc2nc(C[C@@H]3CCNC3)ncc2c1.
What is the InChIKey of 4-amino-3-methoxybenzoic acid;3-methoxy-4-(prop-2-enoylamino)benzoic acid;N-[2-methoxy-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;prop-2-enoyl chloride;2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;hydrochloride?
The InChIKey is HOKUECUJYGXFQV-FYNINIGASA-N. The full InChI is InChI=1S/C24H24N4O3.C13H15N3.C11H11NO4.C8H9NO3.C3H3ClO.ClH/c1-3-23(29)27-20-9-8-17(13-21(20)31-2)24(30)28-11-10-16(15-28)12-22-25-14-18-6-4-5-7-19(18)26-22;1-2-4-12-11(3-1)9-15-13(16-12)7-10-5-6-14-8-10;1-3-10(13)12-8-5-4-7(11(14)15)6-9(8)16-2;1-12-7-4-5(8(10)11)2-3-6(7)9;1-2-3(4)5;/h3-9,13-14,16H,1,10-12,15H2,2H3,(H,27,29);1-4,9-10,14H,5-8H2;3-6H,1H2,2H3,(H,12,13)(H,14,15);2-4H,9H2,1H3,(H,10,11);2H,1H2;1H/t16-;10-;;;;/m00..../s1.
What are the key properties of 4-amino-3-methoxybenzoic acid;3-methoxy-4-(prop-2-enoylamino)benzoic acid;N-[2-methoxy-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;prop-2-enoyl chloride;2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;hydrochloride?
4-amino-3-methoxybenzoic acid;3-methoxy-4-(prop-2-enoylamino)benzoic acid;N-[2-methoxy-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;prop-2-enoyl chloride;2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;hydrochloride has a molecular weight of 1145.11 g/mol, XLogP of 9.10, 15 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methoxybenzoic acid;3-methoxy-4-(prop-2-enoylamino)benzoic acid;N-[2-methoxy-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;prop-2-enoyl chloride;2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;hydrochloride is sourced from PubChem (CID 157340280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).