3-[(4-aminocyclohexyl)-methylamino]-5-[4-[(dimethylamino)methyl]phenyl]-N-[(1,5-dimethyl-3-oxo-2-azaspiro[5.9]pentadecan-4-yl)methyl]-2-methylbenzamide

C41H63N5O2 — CID 146634153

IUPAC3-[(4-aminocyclohexyl)-methylamino]-5-[4-[(dimethylamino)methyl]phenyl]-N-[(1,5-dimethyl-3-oxo-2-azaspiro[5.9]pentadecan-4-yl)methyl]-2-methylbenzamide
SMILESCc1c(C(=O)NCC2C(=O)NC(C)C3(CCCCCCCCC3)C2C)cc(-c2ccc(CN(C)C)cc2)cc1N(C)C1CCC(N)CC1
InChIInChI=1S/C41H63N5O2/c1-28-36(39(47)43-26-37-29(2)41(30(3)44-40(37)48)22-12-10-8-7-9-11-13-23-41)24-33(32-16-14-31(15-17-32)27-45(4)5)25-38(28)46(6)35-20-18-34(42)19-21-35/h14-17,24-25,29-30,34-35,37H,7-13,18-23,26-27,42H2,1-6H3,(H,43,47)(H,44,48)
InChIKeyJKLFZGXTFCDQBV-UHFFFAOYSA-N
MW657.99 g/mol
LogP7.44
Rot. Bonds8

About 3-[(4-aminocyclohexyl)-methylamino]-5-[4-[(dimethylamino)methyl]phenyl]-N-[(1,5-dimethyl-3-oxo-2-azaspiro[5.9]pentadecan-4-yl)methyl]-2-methylbenzamide

3-[(4-aminocyclohexyl)-methylamino]-5-[4-[(dimethylamino)methyl]phenyl]-N-[(1,5-dimethyl-3-oxo-2-azaspiro[5.9]pentadecan-4-yl)methyl]-2-methylbenzamide (PubChem CID 146634153) has the molecular formula C41H63N5O2 and a molecular weight of 657.99 g/mol. Its IUPAC name is 3-[(4-aminocyclohexyl)-methylamino]-5-[4-[(dimethylamino)methyl]phenyl]-N-[(1,5-dimethyl-3-oxo-2-azaspiro[5.9]pentadecan-4-yl)methyl]-2-methylbenzamide.

Molecular Properties

Compound Name3-[(4-aminocyclohexyl)-methylamino]-5-[4-[(dimethylamino)methyl]phenyl]-N-[(1,5-dimethyl-3-oxo-2-azaspiro[5.9]pentadecan-4-yl)methyl]-2-methylbenzamide
PubChem CID146634153
Molecular FormulaC41H63N5O2
Molecular Weight657.99 g/mol
Exact Mass657.50
IUPAC Name3-[(4-aminocyclohexyl)-methylamino]-5-[4-[(dimethylamino)methyl]phenyl]-N-[(1,5-dimethyl-3-oxo-2-azaspiro[5.9]pentadecan-4-yl)methyl]-2-methylbenzamide
SMILESCc1c(C(=O)NCC2C(=O)NC(C)C3(CCCCCCCCC3)C2C)cc(-c2ccc(CN(C)C)cc2)cc1N(C)C1CCC(N)CC1
InChIInChI=1S/C41H63N5O2/c1-28-36(39(47)43-26-37-29(2)41(30(3)44-40(37)48)22-12-10-8-7-9-11-13-23-41)24-33(32-16-14-31(15-17-32)27-45(4)5)25-38(28)46(6)35-20-18-34(42)19-21-35/h14-17,24-25,29-30,34-35,37H,7-13,18-23,26-27,42H2,1-6H3,(H,43,47)(H,44,48)
InChIKeyJKLFZGXTFCDQBV-UHFFFAOYSA-N
XLogP7.44
TPSA90.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.99
LogP ≤ 57.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[(4-aminocyclohexyl)-methylamino]-5-[4-[(dimethylamino)methyl]phenyl]-N-[(1,5-dimethyl-3-oxo-2-azaspiro[5.9]pentadecan-4-yl)methyl]-2-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tazemetostat
CID 66558664
2-butyl-6-(butylamino)-1H-benzo(de)isoquinoline-1,3(2H)-dione
CID 87935
Tazemetostat Hydrobromide
CID 71761627
2,7-Bis[3-(piperidino)propionamido]anthraquinone
CID 9809446
1,5-Bis(3-(diethylamino)propionamido)anthracene-9,10-dione
CID 10767451
6-[4-(2-acetylphenyl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide
CID 11282296
Epz011989
CID 73670548
US9738630, Example 5
CID 118095598
SARS-CoV-2 PLpro Inhibitor, 6
CID 156907148
SARS-CoV-2 PLpro Inhibitor, 8
CID 156907157
SARS-CoV-2 PLpro Inhibitor, 9
CID 156907158
Yqnkitkmolerfy-uhfffaoysa-
CID 10501415

Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminocyclohexyl)-methylamino]-5-[4-[(dimethylamino)methyl]phenyl]-N-[(1,5-dimethyl-3-oxo-2-azaspiro[5.9]pentadecan-4-yl)methyl]-2-methylbenzamide?
The IUPAC name of 3-[(4-aminocyclohexyl)-methylamino]-5-[4-[(dimethylamino)methyl]phenyl]-N-[(1,5-dimethyl-3-oxo-2-azaspiro[5.9]pentadecan-4-yl)methyl]-2-methylbenzamide (CID 146634153) is 3-[(4-aminocyclohexyl)-methylamino]-5-[4-[(dimethylamino)methyl]phenyl]-N-[(1,5-dimethyl-3-oxo-2-azaspiro[5.9]pentadecan-4-yl)methyl]-2-methylbenzamide.
What is the SMILES notation for 3-[(4-aminocyclohexyl)-methylamino]-5-[4-[(dimethylamino)methyl]phenyl]-N-[(1,5-dimethyl-3-oxo-2-azaspiro[5.9]pentadecan-4-yl)methyl]-2-methylbenzamide?
The canonical SMILES for 3-[(4-aminocyclohexyl)-methylamino]-5-[4-[(dimethylamino)methyl]phenyl]-N-[(1,5-dimethyl-3-oxo-2-azaspiro[5.9]pentadecan-4-yl)methyl]-2-methylbenzamide is Cc1c(C(=O)NCC2C(=O)NC(C)C3(CCCCCCCCC3)C2C)cc(-c2ccc(CN(C)C)cc2)cc1N(C)C1CCC(N)CC1.
What is the InChIKey of 3-[(4-aminocyclohexyl)-methylamino]-5-[4-[(dimethylamino)methyl]phenyl]-N-[(1,5-dimethyl-3-oxo-2-azaspiro[5.9]pentadecan-4-yl)methyl]-2-methylbenzamide?
The InChIKey is JKLFZGXTFCDQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H63N5O2/c1-28-36(39(47)43-26-37-29(2)41(30(3)44-40(37)48)22-12-10-8-7-9-11-13-23-41)24-33(32-16-14-31(15-17-32)27-45(4)5)25-38(28)46(6)35-20-18-34(42)19-21-35/h14-17,24-25,29-30,34-35,37H,7-13,18-23,26-27,42H2,1-6H3,(H,43,47)(H,44,48).
What are the key properties of 3-[(4-aminocyclohexyl)-methylamino]-5-[4-[(dimethylamino)methyl]phenyl]-N-[(1,5-dimethyl-3-oxo-2-azaspiro[5.9]pentadecan-4-yl)methyl]-2-methylbenzamide?
3-[(4-aminocyclohexyl)-methylamino]-5-[4-[(dimethylamino)methyl]phenyl]-N-[(1,5-dimethyl-3-oxo-2-azaspiro[5.9]pentadecan-4-yl)methyl]-2-methylbenzamide has a molecular weight of 657.99 g/mol, XLogP of 7.44, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminocyclohexyl)-methylamino]-5-[4-[(dimethylamino)methyl]phenyl]-N-[(1,5-dimethyl-3-oxo-2-azaspiro[5.9]pentadecan-4-yl)methyl]-2-methylbenzamide is sourced from PubChem (CID 146634153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).