(1S,2R,3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]bicyclo[3.1.0]hexan-3-amine;N-[(1S,2R,3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-3-bicyclo[3.1.0]hexanyl]prop-2-enamide;prop-2-enoyl chloride

C52H51Cl5N6O6 — CID 158447239

IUPAC(1S,2R,3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]bicyclo[3.1.0]hexan-3-amine;N-[(1S,2R,3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-3-bicyclo[3.1.0]hexanyl]prop-2-enamide;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)N[C@H]1C[C@@H]2C[C@@H]2[C@H]1Cc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1.COc1cc(OC)c(Cl)c(-c2ccc3nc(C[C@@H]4[C@H]5C[C@H]5C[C@@H]4N)ncc3c2)c1Cl
InChIInChI=1S/C26H25Cl2N3O3.C23H23Cl2N3O2.C3H3ClO/c1-4-23(32)31-19-9-14-8-16(14)17(19)10-22-29-12-15-7-13(5-6-18(15)30-22)24-25(27)20(33-2)11-21(34-3)26(24)28;1-29-18-9-19(30-2)23(25)21(22(18)24)11-3-4-17-13(5-11)10-27-20(28-17)8-15-14-6-12(14)7-16(15)26;1-2-3(4)5/h4-7,11-12,14,16-17,19H,1,8-10H2,2-3H3,(H,31,32);3-5,9-10,12,14-16H,6-8,26H2,1-2H3;2H,1H2/t14-,16-,17+,19-;12-,14-,15+,16-;/m00./s1
InChIKeyHDNQZCOYVSEILA-RYUOQOERSA-N
MW1033.28 g/mol
LogP11.57
Rot. Bonds13

About (1S,2R,3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]bicyclo[3.1.0]hexan-3-amine;N-[(1S,2R,3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-3-bicyclo[3.1.0]hexanyl]prop-2-enamide;prop-2-enoyl chloride

(1S,2R,3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]bicyclo[3.1.0]hexan-3-amine;N-[(1S,2R,3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-3-bicyclo[3.1.0]hexanyl]prop-2-enamide;prop-2-enoyl chloride (PubChem CID 158447239) has the molecular formula C52H51Cl5N6O6 and a molecular weight of 1033.28 g/mol. Its IUPAC name is (1S,2R,3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]bicyclo[3.1.0]hexan-3-amine;N-[(1S,2R,3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-3-bicyclo[3.1.0]hexanyl]prop-2-enamide;prop-2-enoyl chloride.

Molecular Properties

Compound Name(1S,2R,3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]bicyclo[3.1.0]hexan-3-amine;N-[(1S,2R,3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-3-bicyclo[3.1.0]hexanyl]prop-2-enamide;prop-2-enoyl chloride
PubChem CID158447239
Molecular FormulaC52H51Cl5N6O6
Molecular Weight1033.28 g/mol
Exact Mass1030.23
IUPAC Name(1S,2R,3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]bicyclo[3.1.0]hexan-3-amine;N-[(1S,2R,3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-3-bicyclo[3.1.0]hexanyl]prop-2-enamide;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)N[C@H]1C[C@@H]2C[C@@H]2[C@H]1Cc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1.COc1cc(OC)c(Cl)c(-c2ccc3nc(C[C@@H]4[C@H]5C[C@H]5C[C@@H]4N)ncc3c2)c1Cl
InChIInChI=1S/C26H25Cl2N3O3.C23H23Cl2N3O2.C3H3ClO/c1-4-23(32)31-19-9-14-8-16(14)17(19)10-22-29-12-15-7-13(5-6-18(15)30-22)24-25(27)20(33-2)11-21(34-3)26(24)28;1-29-18-9-19(30-2)23(25)21(22(18)24)11-3-4-17-13(5-11)10-27-20(28-17)8-15-14-6-12(14)7-16(15)26;1-2-3(4)5/h4-7,11-12,14,16-17,19H,1,8-10H2,2-3H3,(H,31,32);3-5,9-10,12,14-16H,6-8,26H2,1-2H3;2H,1H2/t14-,16-,17+,19-;12-,14-,15+,16-;/m00./s1
InChIKeyHDNQZCOYVSEILA-RYUOQOERSA-N
XLogP11.57
TPSA160.67 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001033.28
LogP ≤ 511.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1S,2R,3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]bicyclo[3.1.0]hexan-3-amine;N-[(1S,2R,3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-3-bicyclo[3.1.0]hexanyl]prop-2-enamide;prop-2-enoyl chloride with MolForge

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Related Compounds

N-[(1S,2S,3S,5R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-bicyclo[3.1.0]hexanyl]prop-2-enamide
CID 118036416
bis(N-[(3R,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-1-(1-ethoxyethenyl)pyrrolidin-3-yl]prop-2-enamide);N-[(3R,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-1-[1-(ethylamino)ethenyl]pyrrolidin-3-yl]prop-2-enamide
CID 158036926
N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-hydroxycyclopentyl]prop-2-enamide
CID 123460950
N-[(1S,2R,3S,5R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-6-methyl-3-bicyclo[3.1.0]hexanyl]prop-2-enamide
CID 146529122
1-[(3R,4R)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-4-ethylpyrrolidin-1-yl]prop-2-en-1-one
CID 157301251
1-[(1R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclohexyl]but-3-en-2-one;(1S)-2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]cyclohexane-1,2-diamine;prop-2-enoyl chloride
CID 158763015
(1S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethyl-4-(prop-2-enoylamino)cyclopentane-1-carboxamide
CID 118043402
(1S,3R,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethoxy-4-(prop-2-enoylamino)cyclopentane-1-carboxamide
CID 142732433
N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-1-ethylsulfinylpyrrolidin-3-yl]prop-2-enamide
CID 144836172
3-[2,4-dichloro-5-methoxy-3-[2-[[4-(prop-2-enoylamino)pyrrolidin-3-yl]amino]quinazolin-6-yl]phenoxy]propanoyl chloride
CID 146530172
[(3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-bicyclo[3.1.0]hexanyl]carbamic acid
CID 118036249
[(1S,2R,3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-bicyclo[3.1.0]hexanyl]carbamic acid
CID 118036245

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]bicyclo[3.1.0]hexan-3-amine;N-[(1S,2R,3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-3-bicyclo[3.1.0]hexanyl]prop-2-enamide;prop-2-enoyl chloride?
The IUPAC name of (1S,2R,3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]bicyclo[3.1.0]hexan-3-amine;N-[(1S,2R,3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-3-bicyclo[3.1.0]hexanyl]prop-2-enamide;prop-2-enoyl chloride (CID 158447239) is (1S,2R,3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]bicyclo[3.1.0]hexan-3-amine;N-[(1S,2R,3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-3-bicyclo[3.1.0]hexanyl]prop-2-enamide;prop-2-enoyl chloride.
What is the SMILES notation for (1S,2R,3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]bicyclo[3.1.0]hexan-3-amine;N-[(1S,2R,3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-3-bicyclo[3.1.0]hexanyl]prop-2-enamide;prop-2-enoyl chloride?
The canonical SMILES for (1S,2R,3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]bicyclo[3.1.0]hexan-3-amine;N-[(1S,2R,3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-3-bicyclo[3.1.0]hexanyl]prop-2-enamide;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)N[C@H]1C[C@@H]2C[C@@H]2[C@H]1Cc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1.COc1cc(OC)c(Cl)c(-c2ccc3nc(C[C@@H]4[C@H]5C[C@H]5C[C@@H]4N)ncc3c2)c1Cl.
What is the InChIKey of (1S,2R,3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]bicyclo[3.1.0]hexan-3-amine;N-[(1S,2R,3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-3-bicyclo[3.1.0]hexanyl]prop-2-enamide;prop-2-enoyl chloride?
The InChIKey is HDNQZCOYVSEILA-RYUOQOERSA-N. The full InChI is InChI=1S/C26H25Cl2N3O3.C23H23Cl2N3O2.C3H3ClO/c1-4-23(32)31-19-9-14-8-16(14)17(19)10-22-29-12-15-7-13(5-6-18(15)30-22)24-25(27)20(33-2)11-21(34-3)26(24)28;1-29-18-9-19(30-2)23(25)21(22(18)24)11-3-4-17-13(5-11)10-27-20(28-17)8-15-14-6-12(14)7-16(15)26;1-2-3(4)5/h4-7,11-12,14,16-17,19H,1,8-10H2,2-3H3,(H,31,32);3-5,9-10,12,14-16H,6-8,26H2,1-2H3;2H,1H2/t14-,16-,17+,19-;12-,14-,15+,16-;/m00./s1.
What are the key properties of (1S,2R,3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]bicyclo[3.1.0]hexan-3-amine;N-[(1S,2R,3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-3-bicyclo[3.1.0]hexanyl]prop-2-enamide;prop-2-enoyl chloride?
(1S,2R,3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]bicyclo[3.1.0]hexan-3-amine;N-[(1S,2R,3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-3-bicyclo[3.1.0]hexanyl]prop-2-enamide;prop-2-enoyl chloride has a molecular weight of 1033.28 g/mol, XLogP of 11.57, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]bicyclo[3.1.0]hexan-3-amine;N-[(1S,2R,3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-3-bicyclo[3.1.0]hexanyl]prop-2-enamide;prop-2-enoyl chloride is sourced from PubChem (CID 158447239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).