N-[(4S)-2-(4-cyclopropyl-1,4-diazepan-1-yl)-5-[11-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methylideneimidazo[1,2-e][1,5]diazonin-7-yl]-4-methoxy-3-methylcyclohexa-1,5-dien-1-yl]prop-2-ynamide

C37H40Cl2N6O4 — CID 166931843

IUPACN-[(4S)-2-(4-cyclopropyl-1,4-diazepan-1-yl)-5-[11-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methylideneimidazo[1,2-e][1,5]diazonin-7-yl]-4-methoxy-3-methylcyclohexa-1,5-dien-1-yl]prop-2-ynamide
SMILESC#CC(=O)NC1=C(N2CCCN(C3CC3)CC2)C(C)[C@H](OC)C(c2cc(=C)n3ccnc3c(-c3c(Cl)c(OC)cc(OC)c3Cl)ccn2)=C1
InChIInChI=1S/C37H40Cl2N6O4/c1-7-31(46)42-28-20-26(36(49-6)23(3)35(28)44-15-8-14-43(17-18-44)24-9-10-24)27-19-22(2)45-16-13-41-37(45)25(11-12-40-27)32-33(38)29(47-4)21-30(48-5)34(32)39/h1,11-13,16,19-21,23-24,36H,2,8-10,14-15,17-18H2,3-6H3,(H,42,46)/b25-11-,27-19-,40-12-/t23?,36-/m0/s1
InChIKeyZBWNMUNRESJNPJ-SZJAIFRASA-N
MW703.67 g/mol
LogP5.15
Rot. Bonds8

About N-[(4S)-2-(4-cyclopropyl-1,4-diazepan-1-yl)-5-[11-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methylideneimidazo[1,2-e][1,5]diazonin-7-yl]-4-methoxy-3-methylcyclohexa-1,5-dien-1-yl]prop-2-ynamide

N-[(4S)-2-(4-cyclopropyl-1,4-diazepan-1-yl)-5-[11-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methylideneimidazo[1,2-e][1,5]diazonin-7-yl]-4-methoxy-3-methylcyclohexa-1,5-dien-1-yl]prop-2-ynamide (PubChem CID 166931843) has the molecular formula C37H40Cl2N6O4 and a molecular weight of 703.67 g/mol. Its IUPAC name is N-[(4S)-2-(4-cyclopropyl-1,4-diazepan-1-yl)-5-[11-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methylideneimidazo[1,2-e][1,5]diazonin-7-yl]-4-methoxy-3-methylcyclohexa-1,5-dien-1-yl]prop-2-ynamide.

Molecular Properties

Compound NameN-[(4S)-2-(4-cyclopropyl-1,4-diazepan-1-yl)-5-[11-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methylideneimidazo[1,2-e][1,5]diazonin-7-yl]-4-methoxy-3-methylcyclohexa-1,5-dien-1-yl]prop-2-ynamide
PubChem CID166931843
Molecular FormulaC37H40Cl2N6O4
Molecular Weight703.67 g/mol
Exact Mass702.25
IUPAC NameN-[(4S)-2-(4-cyclopropyl-1,4-diazepan-1-yl)-5-[11-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methylideneimidazo[1,2-e][1,5]diazonin-7-yl]-4-methoxy-3-methylcyclohexa-1,5-dien-1-yl]prop-2-ynamide
SMILESC#CC(=O)NC1=C(N2CCCN(C3CC3)CC2)C(C)[C@H](OC)C(c2cc(=C)n3ccnc3c(-c3c(Cl)c(OC)cc(OC)c3Cl)ccn2)=C1
InChIInChI=1S/C37H40Cl2N6O4/c1-7-31(46)42-28-20-26(36(49-6)23(3)35(28)44-15-8-14-43(17-18-44)24-9-10-24)27-19-22(2)45-16-13-41-37(45)25(11-12-40-27)32-33(38)29(47-4)21-30(48-5)34(32)39/h1,11-13,16,19-21,23-24,36H,2,8-10,14-15,17-18H2,3-6H3,(H,42,46)/b25-11-,27-19-,40-12-/t23?,36-/m0/s1
InChIKeyZBWNMUNRESJNPJ-SZJAIFRASA-N
XLogP5.15
TPSA93.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.67
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[(4S)-2-(4-cyclopropyl-1,4-diazepan-1-yl)-5-[11-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methylideneimidazo[1,2-e][1,5]diazonin-7-yl]-4-methoxy-3-methylcyclohexa-1,5-dien-1-yl]prop-2-ynamide with MolForge

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Related Compounds

(E)-N-[2-(4-cyclopropylpiperazin-1-yl)-5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxyphenyl]but-2-enamide
CID 155108691
N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-5-pyrrolidin-1-ylphenyl]prop-2-enamide
CID 138583726
1-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-5-pyrrolidin-1-ylphenyl]but-3-en-2-one
CID 160832293
N-[(E)-but-2-enyl]-2-(4-cyclopropylpiperazin-1-yl)-5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxyaniline
CID 163286619
N-[2-(4-cyclopropyl-4,7-diazaspiro[2.5]octan-7-yl)-5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxyphenyl]prop-2-enamide
CID 155121840
N-[2-(4-cyanopiperazin-1-yl)-5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxyphenyl]prop-2-enamide;N-[2-(4-cyclopropylpiperazin-1-yl)-5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxyphenyl]prop-2-enamide;N-[5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxy-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide;N-[5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxy-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]prop-2-enamide
CID 164999266
N-[5-[4-(2,6-dichloro-3,5-dimethoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]-4-methoxy-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]but-2-ynamide
CID 155121860
N-[3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]prop-2-enamide
CID 138583728
N-[2-(8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[(Z)-2-[8-(2,6-dichloro-3,5-dimethoxyphenyl)-6-methylimidazo[1,2-a]pyridin-5-yl]-1-(methylideneamino)ethenyl]-4-methoxyphenyl]prop-2-enamide
CID 167109548
N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methoxyquinazolin-2-yl]amino]cyclopentyl]prop-2-ynamide
CID 123610363
1-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-5-[2-methoxyethyl(methyl)amino]phenyl]but-3-en-2-one
CID 147367575
N-[2-[[4-(2,6-dichloro-3-hydroxy-5-methoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide
CID 145430743

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-2-(4-cyclopropyl-1,4-diazepan-1-yl)-5-[11-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methylideneimidazo[1,2-e][1,5]diazonin-7-yl]-4-methoxy-3-methylcyclohexa-1,5-dien-1-yl]prop-2-ynamide?
The IUPAC name of N-[(4S)-2-(4-cyclopropyl-1,4-diazepan-1-yl)-5-[11-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methylideneimidazo[1,2-e][1,5]diazonin-7-yl]-4-methoxy-3-methylcyclohexa-1,5-dien-1-yl]prop-2-ynamide (CID 166931843) is N-[(4S)-2-(4-cyclopropyl-1,4-diazepan-1-yl)-5-[11-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methylideneimidazo[1,2-e][1,5]diazonin-7-yl]-4-methoxy-3-methylcyclohexa-1,5-dien-1-yl]prop-2-ynamide.
What is the SMILES notation for N-[(4S)-2-(4-cyclopropyl-1,4-diazepan-1-yl)-5-[11-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methylideneimidazo[1,2-e][1,5]diazonin-7-yl]-4-methoxy-3-methylcyclohexa-1,5-dien-1-yl]prop-2-ynamide?
The canonical SMILES for N-[(4S)-2-(4-cyclopropyl-1,4-diazepan-1-yl)-5-[11-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methylideneimidazo[1,2-e][1,5]diazonin-7-yl]-4-methoxy-3-methylcyclohexa-1,5-dien-1-yl]prop-2-ynamide is C#CC(=O)NC1=C(N2CCCN(C3CC3)CC2)C(C)[C@H](OC)C(c2cc(=C)n3ccnc3c(-c3c(Cl)c(OC)cc(OC)c3Cl)ccn2)=C1.
What is the InChIKey of N-[(4S)-2-(4-cyclopropyl-1,4-diazepan-1-yl)-5-[11-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methylideneimidazo[1,2-e][1,5]diazonin-7-yl]-4-methoxy-3-methylcyclohexa-1,5-dien-1-yl]prop-2-ynamide?
The InChIKey is ZBWNMUNRESJNPJ-SZJAIFRASA-N. The full InChI is InChI=1S/C37H40Cl2N6O4/c1-7-31(46)42-28-20-26(36(49-6)23(3)35(28)44-15-8-14-43(17-18-44)24-9-10-24)27-19-22(2)45-16-13-41-37(45)25(11-12-40-27)32-33(38)29(47-4)21-30(48-5)34(32)39/h1,11-13,16,19-21,23-24,36H,2,8-10,14-15,17-18H2,3-6H3,(H,42,46)/b25-11-,27-19-,40-12-/t23?,36-/m0/s1.
What are the key properties of N-[(4S)-2-(4-cyclopropyl-1,4-diazepan-1-yl)-5-[11-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methylideneimidazo[1,2-e][1,5]diazonin-7-yl]-4-methoxy-3-methylcyclohexa-1,5-dien-1-yl]prop-2-ynamide?
N-[(4S)-2-(4-cyclopropyl-1,4-diazepan-1-yl)-5-[11-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methylideneimidazo[1,2-e][1,5]diazonin-7-yl]-4-methoxy-3-methylcyclohexa-1,5-dien-1-yl]prop-2-ynamide has a molecular weight of 703.67 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-2-(4-cyclopropyl-1,4-diazepan-1-yl)-5-[11-(2,6-dichloro-3,5-dimethoxyphenyl)-5-methylideneimidazo[1,2-e][1,5]diazonin-7-yl]-4-methoxy-3-methylcyclohexa-1,5-dien-1-yl]prop-2-ynamide is sourced from PubChem (CID 166931843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).