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-(2-methylmorpholin-4-yl)phenyl]prop-2-enimidamide

C31H30Cl2N8O3 — CID 138599268

IUPACN'-[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-methylmorpholin-4-yl)phenyl]prop-2-enimidamide
SMILESC=C/C(N)=N/c1cc(N2CCOC(C)C2)ccc1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c3nccn3c2n1
InChIInChI=1S/C31H30Cl2N8O3/c1-5-25(34)37-22-13-19(40-10-11-44-17(2)16-40)6-7-21(22)38-31-36-15-18-12-20(30-35-8-9-41(30)29(18)39-31)26-27(32)23(42-3)14-24(43-4)28(26)33/h5-9,12-15,17H,1,10-11,16H2,2-4H3,(H2,34,37)(H,36,38,39)
InChIKeyCXMBSLBMIAFHPA-UHFFFAOYSA-N
MW633.54 g/mol
LogP6.41
Rot. Bonds8

About 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-(2-methylmorpholin-4-yl)phenyl]prop-2-enimidamide

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-(2-methylmorpholin-4-yl)phenyl]prop-2-enimidamide (PubChem CID 138599268) has the molecular formula C31H30Cl2N8O3 and a molecular weight of 633.54 g/mol. Its IUPAC name is 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-(2-methylmorpholin-4-yl)phenyl]prop-2-enimidamide.

Molecular Properties

Compound NameN'-[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-methylmorpholin-4-yl)phenyl]prop-2-enimidamide
PubChem CID138599268
Molecular FormulaC31H30Cl2N8O3
Molecular Weight633.54 g/mol
Exact Mass632.18
IUPAC NameN'-[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-methylmorpholin-4-yl)phenyl]prop-2-enimidamide
SMILESC=C/C(N)=N/c1cc(N2CCOC(C)C2)ccc1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c3nccn3c2n1
InChIInChI=1S/C31H30Cl2N8O3/c1-5-25(34)37-22-13-19(40-10-11-44-17(2)16-40)6-7-21(22)38-31-36-15-18-12-20(30-35-8-9-41(30)29(18)39-31)26-27(32)23(42-3)14-24(43-4)28(26)33/h5-9,12-15,17H,1,10-11,16H2,2-4H3,(H2,34,37)(H,36,38,39)
InChIKeyCXMBSLBMIAFHPA-UHFFFAOYSA-N
XLogP6.41
TPSA124.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.54
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 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-(2-methylmorpholin-4-yl)phenyl]prop-2-enimidamide with MolForge

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Related Compounds

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-[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
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
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]-4-fluoro-5-[(3R)-oxolan-3-yl]oxyphenyl]but-3-en-2-one
CID 159287444
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
N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 146412545
N-[3-[7-[2,6-dichloro-3-methoxy-5-(methylamino)phenyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]-5-morpholin-4-ylphenyl]prop-2-enamide
CID 138599301
4-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(4-morpholin-4-yl-2-nitrophenyl)imidazo[1,2-a][1,6]naphthyridin-8-amine
CID 138583780
N-[(3R,4S)-4-[[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)-8-(2-methylmorpholin-4-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
CID 139395515
N-[6-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-2,3-difluorophenyl]prop-2-enamide
CID 155295616
1-[3-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 155259850

Frequently Asked Questions

What is the IUPAC name of 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-(2-methylmorpholin-4-yl)phenyl]prop-2-enimidamide?
The IUPAC name of 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-(2-methylmorpholin-4-yl)phenyl]prop-2-enimidamide (CID 138599268) is 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-(2-methylmorpholin-4-yl)phenyl]prop-2-enimidamide.
What is the SMILES notation for 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-(2-methylmorpholin-4-yl)phenyl]prop-2-enimidamide?
The canonical SMILES for 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-(2-methylmorpholin-4-yl)phenyl]prop-2-enimidamide is C=C/C(N)=N/c1cc(N2CCOC(C)C2)ccc1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c3nccn3c2n1.
What is the InChIKey of 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-(2-methylmorpholin-4-yl)phenyl]prop-2-enimidamide?
The InChIKey is CXMBSLBMIAFHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30Cl2N8O3/c1-5-25(34)37-22-13-19(40-10-11-44-17(2)16-40)6-7-21(22)38-31-36-15-18-12-20(30-35-8-9-41(30)29(18)39-31)26-27(32)23(42-3)14-24(43-4)28(26)33/h5-9,12-15,17H,1,10-11,16H2,2-4H3,(H2,34,37)(H,36,38,39).
What are the key properties of 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-(2-methylmorpholin-4-yl)phenyl]prop-2-enimidamide?
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-(2-methylmorpholin-4-yl)phenyl]prop-2-enimidamide has a molecular weight of 633.54 g/mol, XLogP of 6.41, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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-(2-methylmorpholin-4-yl)phenyl]prop-2-enimidamide is sourced from PubChem (CID 138599268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).