(E)-4-bromobut-2-enoyl chloride;(E)-4-(dimethylamino)-1-[6-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]but-2-en-1-one;[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]-(1,2,3,4-tetrahydroquinolin-6-yl)methanone

C56H61BrClN9O4 — CID 158473150

IUPAC(E)-4-bromobut-2-enoyl chloride;(E)-4-(dimethylamino)-1-[6-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]but-2-en-1-one;[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]-(1,2,3,4-tetrahydroquinolin-6-yl)methanone
SMILESCN(C)C/C=C/C(=O)N1CCCc2cc(C(=O)N3CC[C@@H](Cc4ncc5ccccc5n4)C3)ccc21.O=C(Cl)/C=C/CBr.O=C(c1ccc2c(c1)CCCN2)N1CC[C@@H](Cc2ncc3ccccc3n2)C1
InChIInChI=1S/C29H33N5O2.C23H24N4O.C4H4BrClO/c1-32(2)14-6-10-28(35)34-15-5-8-22-18-23(11-12-26(22)34)29(36)33-16-13-21(20-33)17-27-30-19-24-7-3-4-9-25(24)31-27;28-23(18-7-8-20-17(13-18)5-3-10-24-20)27-11-9-16(15-27)12-22-25-14-19-4-1-2-6-21(19)26-22;5-3-1-2-4(6)7/h3-4,6-7,9-12,18-19,21H,5,8,13-17,20H2,1-2H3;1-2,4,6-8,13-14,16,24H,3,5,9-12,15H2;1-2H,3H2/b10-6+;;2-1+/t21-;16-;/m00./s1
InChIKeyHGPDMSNSVBJTPD-MHNOPXNSSA-N
MW1039.52 g/mol
LogP9.13
Rot. Bonds11

About (E)-4-bromobut-2-enoyl chloride;(E)-4-(dimethylamino)-1-[6-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]but-2-en-1-one;[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]-(1,2,3,4-tetrahydroquinolin-6-yl)methanone

(E)-4-bromobut-2-enoyl chloride;(E)-4-(dimethylamino)-1-[6-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]but-2-en-1-one;[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]-(1,2,3,4-tetrahydroquinolin-6-yl)methanone (PubChem CID 158473150) has the molecular formula C56H61BrClN9O4 and a molecular weight of 1039.52 g/mol. Its IUPAC name is (E)-4-bromobut-2-enoyl chloride;(E)-4-(dimethylamino)-1-[6-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]but-2-en-1-one;[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]-(1,2,3,4-tetrahydroquinolin-6-yl)methanone.

Molecular Properties

Compound Name(E)-4-bromobut-2-enoyl chloride;(E)-4-(dimethylamino)-1-[6-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]but-2-en-1-one;[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]-(1,2,3,4-tetrahydroquinolin-6-yl)methanone
PubChem CID158473150
Molecular FormulaC56H61BrClN9O4
Molecular Weight1039.52 g/mol
Exact Mass1037.37
IUPAC Name(E)-4-bromobut-2-enoyl chloride;(E)-4-(dimethylamino)-1-[6-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]but-2-en-1-one;[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]-(1,2,3,4-tetrahydroquinolin-6-yl)methanone
SMILESCN(C)C/C=C/C(=O)N1CCCc2cc(C(=O)N3CC[C@@H](Cc4ncc5ccccc5n4)C3)ccc21.O=C(Cl)/C=C/CBr.O=C(c1ccc2c(c1)CCCN2)N1CC[C@@H](Cc2ncc3ccccc3n2)C1
InChIInChI=1S/C29H33N5O2.C23H24N4O.C4H4BrClO/c1-32(2)14-6-10-28(35)34-15-5-8-22-18-23(11-12-26(22)34)29(36)33-16-13-21(20-33)17-27-30-19-24-7-3-4-9-25(24)31-27;28-23(18-7-8-20-17(13-18)5-3-10-24-20)27-11-9-16(15-27)12-22-25-14-19-4-1-2-6-21(19)26-22;5-3-1-2-4(6)7/h3-4,6-7,9-12,18-19,21H,5,8,13-17,20H2,1-2H3;1-2,4,6-8,13-14,16,24H,3,5,9-12,15H2;1-2H,3H2/b10-6+;;2-1+/t21-;16-;/m00./s1
InChIKeyHGPDMSNSVBJTPD-MHNOPXNSSA-N
XLogP9.13
TPSA144.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001039.52
LogP ≤ 59.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (E)-4-bromobut-2-enoyl chloride;(E)-4-(dimethylamino)-1-[6-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]but-2-en-1-one;[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]-(1,2,3,4-tetrahydroquinolin-6-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-[(6-pyridin-4-ylquinazolin-2-yl)amino]benzamide
CID 71584661
(2S)-1-(quinazoline-4-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(quinazoline-4-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 76321691
US11447493, Example 89
CID 146788124
US11447493, Example 79
CID 148485061
9-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]-N-[3-[8-[3-[[9-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]acridine-2-carbonyl]amino]propylamino]octylamino]propyl]acridine-2-carboxamide
CID 72793162
Stk17A/B-IN-1
CID 169265886
N-piperidin-4-yl-4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]benzamide
CID 169265899
4-[[5-fluoro-4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide
CID 177381740
[4-[[4-(4-Fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(quinolin-6-ylmethyl)amino]piperidin-1-yl]methanone
CID 59274687
[4-[[4-(4-Fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl(quinolin-8-ylmethyl)amino]piperidin-1-yl]methanone
CID 59274796
[4-[[4-(4-Fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-(1-quinolin-8-ylethylamino)piperidin-1-yl]methanone
CID 68586000
[4-[[4-(4-Fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[(2-methylquinolin-8-yl)methylamino]piperidin-1-yl]methanone
CID 68586001

Frequently Asked Questions

What is the IUPAC name of (E)-4-bromobut-2-enoyl chloride;(E)-4-(dimethylamino)-1-[6-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]but-2-en-1-one;[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]-(1,2,3,4-tetrahydroquinolin-6-yl)methanone?
The IUPAC name of (E)-4-bromobut-2-enoyl chloride;(E)-4-(dimethylamino)-1-[6-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]but-2-en-1-one;[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]-(1,2,3,4-tetrahydroquinolin-6-yl)methanone (CID 158473150) is (E)-4-bromobut-2-enoyl chloride;(E)-4-(dimethylamino)-1-[6-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]but-2-en-1-one;[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]-(1,2,3,4-tetrahydroquinolin-6-yl)methanone.
What is the SMILES notation for (E)-4-bromobut-2-enoyl chloride;(E)-4-(dimethylamino)-1-[6-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]but-2-en-1-one;[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]-(1,2,3,4-tetrahydroquinolin-6-yl)methanone?
The canonical SMILES for (E)-4-bromobut-2-enoyl chloride;(E)-4-(dimethylamino)-1-[6-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]but-2-en-1-one;[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]-(1,2,3,4-tetrahydroquinolin-6-yl)methanone is CN(C)C/C=C/C(=O)N1CCCc2cc(C(=O)N3CC[C@@H](Cc4ncc5ccccc5n4)C3)ccc21.O=C(Cl)/C=C/CBr.O=C(c1ccc2c(c1)CCCN2)N1CC[C@@H](Cc2ncc3ccccc3n2)C1.
What is the InChIKey of (E)-4-bromobut-2-enoyl chloride;(E)-4-(dimethylamino)-1-[6-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]but-2-en-1-one;[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]-(1,2,3,4-tetrahydroquinolin-6-yl)methanone?
The InChIKey is HGPDMSNSVBJTPD-MHNOPXNSSA-N. The full InChI is InChI=1S/C29H33N5O2.C23H24N4O.C4H4BrClO/c1-32(2)14-6-10-28(35)34-15-5-8-22-18-23(11-12-26(22)34)29(36)33-16-13-21(20-33)17-27-30-19-24-7-3-4-9-25(24)31-27;28-23(18-7-8-20-17(13-18)5-3-10-24-20)27-11-9-16(15-27)12-22-25-14-19-4-1-2-6-21(19)26-22;5-3-1-2-4(6)7/h3-4,6-7,9-12,18-19,21H,5,8,13-17,20H2,1-2H3;1-2,4,6-8,13-14,16,24H,3,5,9-12,15H2;1-2H,3H2/b10-6+;;2-1+/t21-;16-;/m00./s1.
What are the key properties of (E)-4-bromobut-2-enoyl chloride;(E)-4-(dimethylamino)-1-[6-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]but-2-en-1-one;[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]-(1,2,3,4-tetrahydroquinolin-6-yl)methanone?
(E)-4-bromobut-2-enoyl chloride;(E)-4-(dimethylamino)-1-[6-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]but-2-en-1-one;[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]-(1,2,3,4-tetrahydroquinolin-6-yl)methanone has a molecular weight of 1039.52 g/mol, XLogP of 9.13, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-bromobut-2-enoyl chloride;(E)-4-(dimethylamino)-1-[6-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]but-2-en-1-one;[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]-(1,2,3,4-tetrahydroquinolin-6-yl)methanone is sourced from PubChem (CID 158473150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).