N-(4-aminocyclohexyl)-3-tert-butyl-N-[[3-[3-[(2-methoxyacetyl)amino]-4-morpholin-4-ylphenyl]phenyl]methyl]-1-methylpyrazole-5-carboxamide

C35H48N6O4 — CID 23738518

IUPACN-(4-aminocyclohexyl)-3-tert-butyl-N-[[3-[3-[(2-methoxyacetyl)amino]-4-morpholin-4-ylphenyl]phenyl]methyl]-1-methylpyrazole-5-carboxamide
SMILESCOCC(=O)Nc1cc(-c2cccc(CN(C(=O)c3cc(C(C)(C)C)nn3C)C3CCC(N)CC3)c2)ccc1N1CCOCC1
InChIInChI=1S/C35H48N6O4/c1-35(2,3)32-21-31(39(4)38-32)34(43)41(28-12-10-27(36)11-13-28)22-24-7-6-8-25(19-24)26-9-14-30(40-15-17-45-18-16-40)29(20-26)37-33(42)23-44-5/h6-9,14,19-21,27-28H,10-13,15-18,22-23,36H2,1-5H3,(H,37,42)
InChIKeyDFWAZPWYIMHICR-UHFFFAOYSA-N
MW616.81 g/mol
LogP4.72
Rot. Bonds9

About N-(4-aminocyclohexyl)-3-tert-butyl-N-[[3-[3-[(2-methoxyacetyl)amino]-4-morpholin-4-ylphenyl]phenyl]methyl]-1-methylpyrazole-5-carboxamide

N-(4-aminocyclohexyl)-3-tert-butyl-N-[[3-[3-[(2-methoxyacetyl)amino]-4-morpholin-4-ylphenyl]phenyl]methyl]-1-methylpyrazole-5-carboxamide (PubChem CID 23738518) has the molecular formula C35H48N6O4 and a molecular weight of 616.81 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-3-tert-butyl-N-[[3-[3-[(2-methoxyacetyl)amino]-4-morpholin-4-ylphenyl]phenyl]methyl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-3-tert-butyl-N-[[3-[3-[(2-methoxyacetyl)amino]-4-morpholin-4-ylphenyl]phenyl]methyl]-1-methylpyrazole-5-carboxamide
PubChem CID23738518
Molecular FormulaC35H48N6O4
Molecular Weight616.81 g/mol
Exact Mass616.37
IUPAC NameN-(4-aminocyclohexyl)-3-tert-butyl-N-[[3-[3-[(2-methoxyacetyl)amino]-4-morpholin-4-ylphenyl]phenyl]methyl]-1-methylpyrazole-5-carboxamide
SMILESCOCC(=O)Nc1cc(-c2cccc(CN(C(=O)c3cc(C(C)(C)C)nn3C)C3CCC(N)CC3)c2)ccc1N1CCOCC1
InChIInChI=1S/C35H48N6O4/c1-35(2,3)32-21-31(39(4)38-32)34(43)41(28-12-10-27(36)11-13-28)22-24-7-6-8-25(19-24)26-9-14-30(40-15-17-45-18-16-40)29(20-26)37-33(42)23-44-5/h6-9,14,19-21,27-28H,10-13,15-18,22-23,36H2,1-5H3,(H,37,42)
InChIKeyDFWAZPWYIMHICR-UHFFFAOYSA-N
XLogP4.72
TPSA114.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.81
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-3-tert-butyl-N-[[3-[3-[(2-methoxyacetyl)amino]-4-morpholin-4-ylphenyl]phenyl]methyl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-(4-aminocyclohexyl)-3-tert-butyl-N-[[3-[3-[(2-methoxyacetyl)amino]-4-morpholin-4-ylphenyl]phenyl]methyl]-1-methylpyrazole-5-carboxamide (CID 23738518) is N-(4-aminocyclohexyl)-3-tert-butyl-N-[[3-[3-[(2-methoxyacetyl)amino]-4-morpholin-4-ylphenyl]phenyl]methyl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-3-tert-butyl-N-[[3-[3-[(2-methoxyacetyl)amino]-4-morpholin-4-ylphenyl]phenyl]methyl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-(4-aminocyclohexyl)-3-tert-butyl-N-[[3-[3-[(2-methoxyacetyl)amino]-4-morpholin-4-ylphenyl]phenyl]methyl]-1-methylpyrazole-5-carboxamide is COCC(=O)Nc1cc(-c2cccc(CN(C(=O)c3cc(C(C)(C)C)nn3C)C3CCC(N)CC3)c2)ccc1N1CCOCC1.
What is the InChIKey of N-(4-aminocyclohexyl)-3-tert-butyl-N-[[3-[3-[(2-methoxyacetyl)amino]-4-morpholin-4-ylphenyl]phenyl]methyl]-1-methylpyrazole-5-carboxamide?
The InChIKey is DFWAZPWYIMHICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N6O4/c1-35(2,3)32-21-31(39(4)38-32)34(43)41(28-12-10-27(36)11-13-28)22-24-7-6-8-25(19-24)26-9-14-30(40-15-17-45-18-16-40)29(20-26)37-33(42)23-44-5/h6-9,14,19-21,27-28H,10-13,15-18,22-23,36H2,1-5H3,(H,37,42).
What are the key properties of N-(4-aminocyclohexyl)-3-tert-butyl-N-[[3-[3-[(2-methoxyacetyl)amino]-4-morpholin-4-ylphenyl]phenyl]methyl]-1-methylpyrazole-5-carboxamide?
N-(4-aminocyclohexyl)-3-tert-butyl-N-[[3-[3-[(2-methoxyacetyl)amino]-4-morpholin-4-ylphenyl]phenyl]methyl]-1-methylpyrazole-5-carboxamide has a molecular weight of 616.81 g/mol, XLogP of 4.72, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-3-tert-butyl-N-[[3-[3-[(2-methoxyacetyl)amino]-4-morpholin-4-ylphenyl]phenyl]methyl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 23738518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).