N-[5-[3-[[(4-aminocyclohexyl)-(3,4-dimethoxybenzoyl)amino]methyl]phenyl]-2-morpholin-4-ylphenyl]pyridine-3-carboxamide

C38H43N5O5 — CID 23828203

IUPACN-[5-[3-[[(4-aminocyclohexyl)-(3,4-dimethoxybenzoyl)amino]methyl]phenyl]-2-morpholin-4-ylphenyl]pyridine-3-carboxamide
SMILESCOc1ccc(C(=O)N(Cc2cccc(-c3ccc(N4CCOCC4)c(NC(=O)c4cccnc4)c3)c2)C2CCC(N)CC2)cc1OC
InChIInChI=1S/C38H43N5O5/c1-46-35-15-9-29(23-36(35)47-2)38(45)43(32-12-10-31(39)11-13-32)25-26-5-3-6-27(21-26)28-8-14-34(42-17-19-48-20-18-42)33(22-28)41-37(44)30-7-4-16-40-24-30/h3-9,14-16,21-24,31-32H,10-13,17-20,25,39H2,1-2H3,(H,41,44)
InChIKeyJSJKWPSTTQLFGT-UHFFFAOYSA-N
MW649.79 g/mol
LogP5.77
Rot. Bonds10

About N-[5-[3-[[(4-aminocyclohexyl)-(3,4-dimethoxybenzoyl)amino]methyl]phenyl]-2-morpholin-4-ylphenyl]pyridine-3-carboxamide

N-[5-[3-[[(4-aminocyclohexyl)-(3,4-dimethoxybenzoyl)amino]methyl]phenyl]-2-morpholin-4-ylphenyl]pyridine-3-carboxamide (PubChem CID 23828203) has the molecular formula C38H43N5O5 and a molecular weight of 649.79 g/mol. Its IUPAC name is N-[5-[3-[[(4-aminocyclohexyl)-(3,4-dimethoxybenzoyl)amino]methyl]phenyl]-2-morpholin-4-ylphenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[3-[[(4-aminocyclohexyl)-(3,4-dimethoxybenzoyl)amino]methyl]phenyl]-2-morpholin-4-ylphenyl]pyridine-3-carboxamide
PubChem CID23828203
Molecular FormulaC38H43N5O5
Molecular Weight649.79 g/mol
Exact Mass649.33
IUPAC NameN-[5-[3-[[(4-aminocyclohexyl)-(3,4-dimethoxybenzoyl)amino]methyl]phenyl]-2-morpholin-4-ylphenyl]pyridine-3-carboxamide
SMILESCOc1ccc(C(=O)N(Cc2cccc(-c3ccc(N4CCOCC4)c(NC(=O)c4cccnc4)c3)c2)C2CCC(N)CC2)cc1OC
InChIInChI=1S/C38H43N5O5/c1-46-35-15-9-29(23-36(35)47-2)38(45)43(32-12-10-31(39)11-13-32)25-26-5-3-6-27(21-26)28-8-14-34(42-17-19-48-20-18-42)33(22-28)41-37(44)30-7-4-16-40-24-30/h3-9,14-16,21-24,31-32H,10-13,17-20,25,39H2,1-2H3,(H,41,44)
InChIKeyJSJKWPSTTQLFGT-UHFFFAOYSA-N
XLogP5.77
TPSA119.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.79
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl N-[5-[3-[[(4-aminocyclohexyl)-(thiophene-2-carbonyl)amino]methyl]phenyl]-2-morpholin-4-ylphenyl]carbamate
CID 23826029
methyl N-(4-aminocyclohexyl)-N-[[3-[3-(cyclopentanecarbonylamino)-4-morpholin-4-ylphenyl]phenyl]methyl]carbamate
CID 23732827
methyl N-(4-aminocyclohexyl)-N-[[3-[3-benzamido-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]carbamate
CID 23736689
N-[5-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-2-morpholin-4-ylphenyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 23992356
3-[(3,4-dimethoxybenzoyl)-[[3-[4-morpholin-4-yl-3-(thiophene-2-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid
CID 23824785
N-(3-aminopropyl)-N-[[3-[4-(4-methylpiperazin-1-yl)-3-(pyridine-3-carbonylamino)phenyl]phenyl]methyl]morpholine-4-carboxamide
CID 23736360
N-(5-methoxy-2-morpholin-4-ylphenyl)pyridine-3-carboxamide
CID 6473397
3-[[3-[3-(cyclobutanecarbonylamino)-4-morpholin-4-ylphenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]-3-pyridin-3-ylpropanoic acid
CID 23911605
N-[5-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(azepan-1-yl)phenyl]-4-nitrobenzamide
CID 23739134
methyl 4-[4-[(4-aminocyclohexyl)carbamoyl]-2-(pyridine-3-carbonylamino)phenyl]piperazine-1-carboxylate
CID 23934437
3-[[3-[3-[(6-chloropyridine-3-carbonyl)amino]-4-morpholin-4-ylphenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid
CID 23877915
methyl N-(4-aminocyclohexyl)-N-[[3-[4-(4-benzylpiperidin-1-yl)-3-[(2-methoxyacetyl)amino]phenyl]phenyl]methyl]carbamate
CID 23853434

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[[(4-aminocyclohexyl)-(3,4-dimethoxybenzoyl)amino]methyl]phenyl]-2-morpholin-4-ylphenyl]pyridine-3-carboxamide?
The IUPAC name of N-[5-[3-[[(4-aminocyclohexyl)-(3,4-dimethoxybenzoyl)amino]methyl]phenyl]-2-morpholin-4-ylphenyl]pyridine-3-carboxamide (CID 23828203) is N-[5-[3-[[(4-aminocyclohexyl)-(3,4-dimethoxybenzoyl)amino]methyl]phenyl]-2-morpholin-4-ylphenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[5-[3-[[(4-aminocyclohexyl)-(3,4-dimethoxybenzoyl)amino]methyl]phenyl]-2-morpholin-4-ylphenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[5-[3-[[(4-aminocyclohexyl)-(3,4-dimethoxybenzoyl)amino]methyl]phenyl]-2-morpholin-4-ylphenyl]pyridine-3-carboxamide is COc1ccc(C(=O)N(Cc2cccc(-c3ccc(N4CCOCC4)c(NC(=O)c4cccnc4)c3)c2)C2CCC(N)CC2)cc1OC.
What is the InChIKey of N-[5-[3-[[(4-aminocyclohexyl)-(3,4-dimethoxybenzoyl)amino]methyl]phenyl]-2-morpholin-4-ylphenyl]pyridine-3-carboxamide?
The InChIKey is JSJKWPSTTQLFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N5O5/c1-46-35-15-9-29(23-36(35)47-2)38(45)43(32-12-10-31(39)11-13-32)25-26-5-3-6-27(21-26)28-8-14-34(42-17-19-48-20-18-42)33(22-28)41-37(44)30-7-4-16-40-24-30/h3-9,14-16,21-24,31-32H,10-13,17-20,25,39H2,1-2H3,(H,41,44).
What are the key properties of N-[5-[3-[[(4-aminocyclohexyl)-(3,4-dimethoxybenzoyl)amino]methyl]phenyl]-2-morpholin-4-ylphenyl]pyridine-3-carboxamide?
N-[5-[3-[[(4-aminocyclohexyl)-(3,4-dimethoxybenzoyl)amino]methyl]phenyl]-2-morpholin-4-ylphenyl]pyridine-3-carboxamide has a molecular weight of 649.79 g/mol, XLogP of 5.77, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[[(4-aminocyclohexyl)-(3,4-dimethoxybenzoyl)amino]methyl]phenyl]-2-morpholin-4-ylphenyl]pyridine-3-carboxamide is sourced from PubChem (CID 23828203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).