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

C84H91Cl6N13O11 — CID 158036926

IUPACbis(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
SMILESC=CC(=O)N[C@H]1CN(C(=C)NCC)C[C@H]1Cc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1.C=CC(=O)N[C@H]1CN(C(=C)OCC)C[C@H]1Cc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1.C=CC(=O)N[C@H]1CN(C(=C)OCC)C[C@H]1Cc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIInChI=1S/C28H31Cl2N5O3.2C28H30Cl2N4O4/c1-6-25(36)34-21-15-35(16(3)31-7-2)14-19(21)11-24-32-13-18-10-17(8-9-20(18)33-24)26-27(29)22(37-4)12-23(38-5)28(26)30;2*1-6-25(35)33-21-15-34(16(3)38-7-2)14-19(21)11-24-31-13-18-10-17(8-9-20(18)32-24)26-27(29)22(36-4)12-23(37-5)28(26)30/h6,8-10,12-13,19,21,31H,1,3,7,11,14-15H2,2,4-5H3,(H,34,36);2*6,8-10,12-13,19,21H,1,3,7,11,14-15H2,2,4-5H3,(H,33,35)/t3*19-,21+/m111/s1
InChIKeyFHWBKYPLBARZTG-BXHSCCDESA-N
MW1671.45 g/mol
LogP15.39
Rot. Bonds30

About 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

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 (PubChem CID 158036926) has the molecular formula C84H91Cl6N13O11 and a molecular weight of 1671.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID158036926
Molecular FormulaC84H91Cl6N13O11
Molecular Weight1671.45 g/mol
Exact Mass1667.51
IUPAC Namebis(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
SMILESC=CC(=O)N[C@H]1CN(C(=C)NCC)C[C@H]1Cc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1.C=CC(=O)N[C@H]1CN(C(=C)OCC)C[C@H]1Cc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1.C=CC(=O)N[C@H]1CN(C(=C)OCC)C[C@H]1Cc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIInChI=1S/C28H31Cl2N5O3.2C28H30Cl2N4O4/c1-6-25(36)34-21-15-35(16(3)31-7-2)14-19(21)11-24-32-13-18-10-17(8-9-20(18)33-24)26-27(29)22(37-4)12-23(38-5)28(26)30;2*1-6-25(35)33-21-15-34(16(3)38-7-2)14-19(21)11-24-31-13-18-10-17(8-9-20(18)32-24)26-27(29)22(36-4)12-23(37-5)28(26)30/h6,8-10,12-13,19,21,31H,1,3,7,11,14-15H2,2,4-5H3,(H,34,36);2*6,8-10,12-13,19,21H,1,3,7,11,14-15H2,2,4-5H3,(H,33,35)/t3*19-,21+/m111/s1
InChIKeyFHWBKYPLBARZTG-BXHSCCDESA-N
XLogP15.39
TPSA260.23 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds30
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001671.45
LogP ≤ 515.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
(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
N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-1-ethylsulfinylpyrrolidin-3-yl]prop-2-enamide
CID 144836172
N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-hydroxycyclopentyl]prop-2-enamide
CID 123460950
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
3-[2,4-dichloro-5-methoxy-3-[2-[[4-(prop-2-enoylamino)pyrrolidin-3-yl]amino]quinazolin-6-yl]phenoxy]propanoyl chloride
CID 146530172
N-[[(2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-1-prop-2-enoylpyrrolidin-2-yl]methyl]methanesulfonamide
CID 160865506
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
(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
(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
N-[(1S,2R,5R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-[1-(dimethylamino)ethenyl]cyclohexyl]prop-2-enamide
CID 118041526
1-[(4S)-4-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]methyl]-2,2-dimethylpyrrolidin-1-yl]prop-2-en-1-one
CID 157301252

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N[C@H]1CN(C(=C)NCC)C[C@H]1Cc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1.C=CC(=O)N[C@H]1CN(C(=C)OCC)C[C@H]1Cc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1.C=CC(=O)N[C@H]1CN(C(=C)OCC)C[C@H]1Cc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1.
What is the InChIKey of 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?
The InChIKey is FHWBKYPLBARZTG-BXHSCCDESA-N. The full InChI is InChI=1S/C28H31Cl2N5O3.2C28H30Cl2N4O4/c1-6-25(36)34-21-15-35(16(3)31-7-2)14-19(21)11-24-32-13-18-10-17(8-9-20(18)33-24)26-27(29)22(37-4)12-23(38-5)28(26)30;2*1-6-25(35)33-21-15-34(16(3)38-7-2)14-19(21)11-24-31-13-18-10-17(8-9-20(18)32-24)26-27(29)22(36-4)12-23(37-5)28(26)30/h6,8-10,12-13,19,21,31H,1,3,7,11,14-15H2,2,4-5H3,(H,34,36);2*6,8-10,12-13,19,21H,1,3,7,11,14-15H2,2,4-5H3,(H,33,35)/t3*19-,21+/m111/s1.
What are the key properties of 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?
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 has a molecular weight of 1671.45 g/mol, XLogP of 15.39, 30 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158036926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).