N-[4-[2-[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]ethyl]phenyl]prop-2-enamide

C33H35ClN8O4 — CID 142413894

IUPACN-[4-[2-[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]ethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(CCc2nnc3c(-c4cc(OC)cc(OC)c4Cl)cc4cnc(NCCN5CCOCC5)nc4n23)cc1
InChIInChI=1S/C33H35ClN8O4/c1-4-29(43)37-23-8-5-21(6-9-23)7-10-28-39-40-32-26(25-18-24(44-2)19-27(45-3)30(25)34)17-22-20-36-33(38-31(22)42(28)32)35-11-12-41-13-15-46-16-14-41/h4-6,8-9,17-20H,1,7,10-16H2,2-3H3,(H,37,43)(H,35,36,38)
InChIKeyNJPRBVXUAQILCB-UHFFFAOYSA-N
MW643.15 g/mol
LogP4.66
Rot. Bonds12

About N-[4-[2-[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]ethyl]phenyl]prop-2-enamide

N-[4-[2-[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]ethyl]phenyl]prop-2-enamide (PubChem CID 142413894) has the molecular formula C33H35ClN8O4 and a molecular weight of 643.15 g/mol. Its IUPAC name is N-[4-[2-[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]ethyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[2-[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]ethyl]phenyl]prop-2-enamide
PubChem CID142413894
Molecular FormulaC33H35ClN8O4
Molecular Weight643.15 g/mol
Exact Mass642.25
IUPAC NameN-[4-[2-[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]ethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(CCc2nnc3c(-c4cc(OC)cc(OC)c4Cl)cc4cnc(NCCN5CCOCC5)nc4n23)cc1
InChIInChI=1S/C33H35ClN8O4/c1-4-29(43)37-23-8-5-21(6-9-23)7-10-28-39-40-32-26(25-18-24(44-2)19-27(45-3)30(25)34)17-22-20-36-33(38-31(22)42(28)32)35-11-12-41-13-15-46-16-14-41/h4-6,8-9,17-20H,1,7,10-16H2,2-3H3,(H,37,43)(H,35,36,38)
InChIKeyNJPRBVXUAQILCB-UHFFFAOYSA-N
XLogP4.66
TPSA128.03 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.15
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[4-[2-[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]ethyl]phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[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]ethyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[2-[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]ethyl]phenyl]prop-2-enamide (CID 142413894) is N-[4-[2-[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]ethyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[2-[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]ethyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[2-[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]ethyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(CCc2nnc3c(-c4cc(OC)cc(OC)c4Cl)cc4cnc(NCCN5CCOCC5)nc4n23)cc1.
What is the InChIKey of N-[4-[2-[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]ethyl]phenyl]prop-2-enamide?
The InChIKey is NJPRBVXUAQILCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClN8O4/c1-4-29(43)37-23-8-5-21(6-9-23)7-10-28-39-40-32-26(25-18-24(44-2)19-27(45-3)30(25)34)17-22-20-36-33(38-31(22)42(28)32)35-11-12-41-13-15-46-16-14-41/h4-6,8-9,17-20H,1,7,10-16H2,2-3H3,(H,37,43)(H,35,36,38).
What are the key properties of N-[4-[2-[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]ethyl]phenyl]prop-2-enamide?
N-[4-[2-[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]ethyl]phenyl]prop-2-enamide has a molecular weight of 643.15 g/mol, XLogP of 4.66, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[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]ethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 142413894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).