N-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-12-(2-morpholin-4-ylethylamino)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl]methyl]phenyl]propanamide

C32H35ClN8O4 — CID 142413816

IUPACN-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-12-(2-morpholin-4-ylethylamino)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl]methyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(Cc2nnc3c(-c4cc(OC)cc(OC)c4Cl)cc4cnc(NCCN5CCOCC5)nc4n23)cc1
InChIInChI=1S/C32H35ClN8O4/c1-4-28(42)36-22-7-5-20(6-8-22)15-27-38-39-31-25(24-17-23(43-2)18-26(44-3)29(24)33)16-21-19-35-32(37-30(21)41(27)31)34-9-10-40-11-13-45-14-12-40/h5-8,16-19H,4,9-15H2,1-3H3,(H,36,42)(H,34,35,37)
InChIKeyMSSHALAUTSMYES-UHFFFAOYSA-N
MW631.14 g/mol
LogP4.69
Rot. Bonds11

About N-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-12-(2-morpholin-4-ylethylamino)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl]methyl]phenyl]propanamide

N-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-12-(2-morpholin-4-ylethylamino)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl]methyl]phenyl]propanamide (PubChem CID 142413816) has the molecular formula C32H35ClN8O4 and a molecular weight of 631.14 g/mol. Its IUPAC name is N-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-12-(2-morpholin-4-ylethylamino)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl]methyl]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-12-(2-morpholin-4-ylethylamino)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl]methyl]phenyl]propanamide
PubChem CID142413816
Molecular FormulaC32H35ClN8O4
Molecular Weight631.14 g/mol
Exact Mass630.25
IUPAC NameN-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-12-(2-morpholin-4-ylethylamino)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl]methyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(Cc2nnc3c(-c4cc(OC)cc(OC)c4Cl)cc4cnc(NCCN5CCOCC5)nc4n23)cc1
InChIInChI=1S/C32H35ClN8O4/c1-4-28(42)36-22-7-5-20(6-8-22)15-27-38-39-31-25(24-17-23(43-2)18-26(44-3)29(24)33)16-21-19-35-32(37-30(21)41(27)31)34-9-10-40-11-13-45-14-12-40/h5-8,16-19H,4,9-15H2,1-3H3,(H,36,42)(H,34,35,37)
InChIKeyMSSHALAUTSMYES-UHFFFAOYSA-N
XLogP4.69
TPSA128.03 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.14
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-12-(2-morpholin-4-ylethylamino)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl]methyl]phenyl]propanamide with MolForge

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Related Compounds

6-(2-chloro-3,5-dimethoxyphenyl)-N-(4-((3S,5R)-3,-5-dimethylpiperazin-1-yl)-3-fluorophenyl)-[1,2,4]triazolo[4',3':1, 6]pyrido[2,3-d]pyrimidin-2-amine
CID 147564589
7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
CID 142413876
1-((2R,6S)-4-(3-(4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-((2,2-di-fluoroethyl)amino)-[1,2,4]triazolo[1',5': 1,6]pyrido[2,3-d]pyrimidin-2-yl)pro-pyl)-2,6-dimethylpiperazin-1-yl)prop-2-en-1-one
CID 152326164
6-(2-chloro-3,5-dimethoxyphenyl)-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)-[1, 2,4]triazolo[4',3':1,6]pyrido[2,3-d]pyri-midin-2-amine
CID 142413805
(4-((6-(2-chloro-3,5-dimethoxyphenyl)-[1,2,4]triazolo[4',3':1,6]pyrido[2,3-d] pyrimidin-2-yl)amino)phenyl)((3S,5R)-3, 5-dimethylpiperazin-1-yl)methanone
CID 142413809
6-(2-chloro-3,5-dimethoxyphenyl)-N-(4-(4-isopropylpiperazin-1-yl) phenyl)-[1,2,4]triazolo[4',3':1,6] pyrido[2,3-d]pyridimin-2-amine
CID 142413810
1-[4-[4-[[7-(2-Chloro-3,5-dimethoxyphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 142413817
7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
CID 142413824
(S)-6-(2-chloro-3,5-dimethoxyphe-nyl)-N-(4-(hexahydropyrrolo [1,2-a]pyrazin-2(1H)-yl)phenyl)-[1,2,4]triazolo[4',3':1,6]pyrido[2,3-d]pyrimidin-2-amine
CID 142413833
6-(2-chloro-3,5-dimethoxyphenyl)-N-(4-(3,3,4-trimethylpiperazin-1-yl)phenyl)-[1,2,4]triazolo[4',3':1,6] pyrido[2,3-d]pyridimin-2-amine
CID 142413835
7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(4-cyclopentylpiperazin-1-yl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
CID 142413843
6-(2-chloro-3,5-dimethoxyphenyl)-N-(3-methyl-4-(piperidin-4-yl)phenyl)-[1, 2,4]triazolo[4',3':1,6]pyrido[2,3-d]pyri-midin-2-amine
CID 142413846

Frequently Asked Questions

What is the IUPAC name of N-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-12-(2-morpholin-4-ylethylamino)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl]methyl]phenyl]propanamide?
The IUPAC name of N-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-12-(2-morpholin-4-ylethylamino)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl]methyl]phenyl]propanamide (CID 142413816) is N-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-12-(2-morpholin-4-ylethylamino)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl]methyl]phenyl]propanamide.
What is the SMILES notation for N-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-12-(2-morpholin-4-ylethylamino)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl]methyl]phenyl]propanamide?
The canonical SMILES for N-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-12-(2-morpholin-4-ylethylamino)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl]methyl]phenyl]propanamide is CCC(=O)Nc1ccc(Cc2nnc3c(-c4cc(OC)cc(OC)c4Cl)cc4cnc(NCCN5CCOCC5)nc4n23)cc1.
What is the InChIKey of N-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-12-(2-morpholin-4-ylethylamino)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl]methyl]phenyl]propanamide?
The InChIKey is MSSHALAUTSMYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN8O4/c1-4-28(42)36-22-7-5-20(6-8-22)15-27-38-39-31-25(24-17-23(43-2)18-26(44-3)29(24)33)16-21-19-35-32(37-30(21)41(27)31)34-9-10-40-11-13-45-14-12-40/h5-8,16-19H,4,9-15H2,1-3H3,(H,36,42)(H,34,35,37).
What are the key properties of N-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-12-(2-morpholin-4-ylethylamino)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl]methyl]phenyl]propanamide?
N-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-12-(2-morpholin-4-ylethylamino)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl]methyl]phenyl]propanamide has a molecular weight of 631.14 g/mol, XLogP of 4.69, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-12-(2-morpholin-4-ylethylamino)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-3-yl]methyl]phenyl]propanamide is sourced from PubChem (CID 142413816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).