4-amino-3-methylbenzoic acid;methane;3-methyl-4-(prop-2-enoylamino)benzoic acid;N-[2-methyl-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

C60H67Cl2N9O8 — CID 162130931

IUPAC4-amino-3-methylbenzoic acid;methane;3-methyl-4-(prop-2-enoylamino)benzoic acid;N-[2-methyl-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.C=CC(=O)Cl.C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3ncc4ccccc4n3)C2)cc1C.C=CC(=O)Nc1ccc(C(=O)O)cc1C.Cc1cc(C(=O)O)ccc1N.Cl.c1ccc2nc(C[C@@H]3CCNC3)ncc2c1
InChIInChI=1S/C24H24N4O2.C13H15N3.C11H11NO3.C8H9NO2.C3H3ClO.CH4.ClH/c1-3-23(29)27-20-9-8-18(12-16(20)2)24(30)28-11-10-17(15-28)13-22-25-14-19-6-4-5-7-21(19)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)12-9-5-4-8(11(14)15)6-7(9)2;1-5-4-6(8(10)11)2-3-7(5)9;1-2-3(4)5;;/h3-9,12,14,17H,1,10-11,13,15H2,2H3,(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;1H4;1H/t17-;10-;;;;;/m00...../s1
InChIKeyQTZGLSNYRPACEG-ARECTNDUSA-N
MW1113.16 g/mol
LogP10.64
Rot. Bonds12

About 4-amino-3-methylbenzoic acid;methane;3-methyl-4-(prop-2-enoylamino)benzoic acid;N-[2-methyl-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-methylbenzoic acid;methane;3-methyl-4-(prop-2-enoylamino)benzoic acid;N-[2-methyl-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 162130931) has the molecular formula C60H67Cl2N9O8 and a molecular weight of 1113.16 g/mol. Its IUPAC name is 4-amino-3-methylbenzoic acid;methane;3-methyl-4-(prop-2-enoylamino)benzoic acid;N-[2-methyl-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-methylbenzoic acid;methane;3-methyl-4-(prop-2-enoylamino)benzoic acid;N-[2-methyl-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 CID162130931
Molecular FormulaC60H67Cl2N9O8
Molecular Weight1113.16 g/mol
Exact Mass1111.45
IUPAC Name4-amino-3-methylbenzoic acid;methane;3-methyl-4-(prop-2-enoylamino)benzoic acid;N-[2-methyl-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.C=CC(=O)Cl.C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3ncc4ccccc4n3)C2)cc1C.C=CC(=O)Nc1ccc(C(=O)O)cc1C.Cc1cc(C(=O)O)ccc1N.Cl.c1ccc2nc(C[C@@H]3CCNC3)ncc2c1
InChIInChI=1S/C24H24N4O2.C13H15N3.C11H11NO3.C8H9NO2.C3H3ClO.CH4.ClH/c1-3-23(29)27-20-9-8-18(12-16(20)2)24(30)28-11-10-17(15-28)13-22-25-14-19-6-4-5-7-21(19)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)12-9-5-4-8(11(14)15)6-7(9)2;1-5-4-6(8(10)11)2-3-7(5)9;1-2-3(4)5;;/h3-9,12,14,17H,1,10-11,13,15H2,2H3,(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;1H4;1H/t17-;10-;;;;;/m00...../s1
InChIKeyQTZGLSNYRPACEG-ARECTNDUSA-N
XLogP10.64
TPSA259.79 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001113.16
LogP ≤ 510.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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-methylbenzoic acid;methane;3-methyl-4-(prop-2-enoylamino)benzoic acid;N-[2-methyl-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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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methylbenzoic acid;methane;3-methyl-4-(prop-2-enoylamino)benzoic acid;N-[2-methyl-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-methylbenzoic acid;methane;3-methyl-4-(prop-2-enoylamino)benzoic acid;N-[2-methyl-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 162130931) is 4-amino-3-methylbenzoic acid;methane;3-methyl-4-(prop-2-enoylamino)benzoic acid;N-[2-methyl-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-methylbenzoic acid;methane;3-methyl-4-(prop-2-enoylamino)benzoic acid;N-[2-methyl-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-methylbenzoic acid;methane;3-methyl-4-(prop-2-enoylamino)benzoic acid;N-[2-methyl-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.C=CC(=O)Cl.C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3ncc4ccccc4n3)C2)cc1C.C=CC(=O)Nc1ccc(C(=O)O)cc1C.Cc1cc(C(=O)O)ccc1N.Cl.c1ccc2nc(C[C@@H]3CCNC3)ncc2c1.
What is the InChIKey of 4-amino-3-methylbenzoic acid;methane;3-methyl-4-(prop-2-enoylamino)benzoic acid;N-[2-methyl-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 QTZGLSNYRPACEG-ARECTNDUSA-N. The full InChI is InChI=1S/C24H24N4O2.C13H15N3.C11H11NO3.C8H9NO2.C3H3ClO.CH4.ClH/c1-3-23(29)27-20-9-8-18(12-16(20)2)24(30)28-11-10-17(15-28)13-22-25-14-19-6-4-5-7-21(19)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)12-9-5-4-8(11(14)15)6-7(9)2;1-5-4-6(8(10)11)2-3-7(5)9;1-2-3(4)5;;/h3-9,12,14,17H,1,10-11,13,15H2,2H3,(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;1H4;1H/t17-;10-;;;;;/m00...../s1.
What are the key properties of 4-amino-3-methylbenzoic acid;methane;3-methyl-4-(prop-2-enoylamino)benzoic acid;N-[2-methyl-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-methylbenzoic acid;methane;3-methyl-4-(prop-2-enoylamino)benzoic acid;N-[2-methyl-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 1113.16 g/mol, XLogP of 10.64, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methylbenzoic acid;methane;3-methyl-4-(prop-2-enoylamino)benzoic acid;N-[2-methyl-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 162130931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).