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]prop-2-enamide

C32H33ClN8O4 — CID 142413814

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]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Cc2nnc3c(-c4cc(OC)cc(OC)c4Cl)cc4cnc(NCCN5CCOCC5)nc4n23)cc1
InChIInChI=1S/C32H33ClN8O4/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/h4-8,16-19H,1,9-15H2,2-3H3,(H,36,42)(H,34,35,37)
InChIKeyKRPUJNGFBLVJEI-UHFFFAOYSA-N
MW629.12 g/mol
LogP4.47
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]prop-2-enamide

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]prop-2-enamide (PubChem CID 142413814) has the molecular formula C32H33ClN8O4 and a molecular weight of 629.12 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]prop-2-enamide.

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]prop-2-enamide
PubChem CID142413814
Molecular FormulaC32H33ClN8O4
Molecular Weight629.12 g/mol
Exact Mass628.23
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]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Cc2nnc3c(-c4cc(OC)cc(OC)c4Cl)cc4cnc(NCCN5CCOCC5)nc4n23)cc1
InChIInChI=1S/C32H33ClN8O4/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/h4-8,16-19H,1,9-15H2,2-3H3,(H,36,42)(H,34,35,37)
InChIKeyKRPUJNGFBLVJEI-UHFFFAOYSA-N
XLogP4.47
TPSA128.03 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.12
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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]prop-2-enamide with MolForge

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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]prop-2-enamide?
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]prop-2-enamide (CID 142413814) 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]prop-2-enamide.
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]prop-2-enamide?
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]prop-2-enamide is C=CC(=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]prop-2-enamide?
The InChIKey is KRPUJNGFBLVJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN8O4/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/h4-8,16-19H,1,9-15H2,2-3H3,(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]prop-2-enamide?
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]prop-2-enamide has a molecular weight of 629.12 g/mol, XLogP of 4.47, 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]prop-2-enamide is sourced from PubChem (CID 142413814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).