N-[2-[[4-[2-[(4-imidazol-1-yl-3-methoxyphenyl)methyl-propylamino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide

C41H41N5O7 — CID 164728898

IUPACN-[2-[[4-[2-[(4-imidazol-1-yl-3-methoxyphenyl)methyl-propylamino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide
SMILESCCCN(CCc1ccc(NC(=O)c2cc(OC)c(OC)cc2NC(=O)c2cc(=O)c3ccccc3o2)cc1)Cc1ccc(-n2ccnc2)c(OC)c1
InChIInChI=1S/C41H41N5O7/c1-5-18-45(25-28-12-15-33(36(21-28)50-2)46-20-17-42-26-46)19-16-27-10-13-29(14-11-27)43-40(48)31-22-37(51-3)38(52-4)23-32(31)44-41(49)39-24-34(47)30-8-6-7-9-35(30)53-39/h6-15,17,20-24,26H,5,16,18-19,25H2,1-4H3,(H,43,48)(H,44,49)
InChIKeyHQJJOTFOUQDBQO-UHFFFAOYSA-N
MW715.81 g/mol
LogP6.96
Rot. Bonds15

About N-[2-[[4-[2-[(4-imidazol-1-yl-3-methoxyphenyl)methyl-propylamino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide

N-[2-[[4-[2-[(4-imidazol-1-yl-3-methoxyphenyl)methyl-propylamino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide (PubChem CID 164728898) has the molecular formula C41H41N5O7 and a molecular weight of 715.81 g/mol. Its IUPAC name is N-[2-[[4-[2-[(4-imidazol-1-yl-3-methoxyphenyl)methyl-propylamino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-[2-[(4-imidazol-1-yl-3-methoxyphenyl)methyl-propylamino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide
PubChem CID164728898
Molecular FormulaC41H41N5O7
Molecular Weight715.81 g/mol
Exact Mass715.30
IUPAC NameN-[2-[[4-[2-[(4-imidazol-1-yl-3-methoxyphenyl)methyl-propylamino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide
SMILESCCCN(CCc1ccc(NC(=O)c2cc(OC)c(OC)cc2NC(=O)c2cc(=O)c3ccccc3o2)cc1)Cc1ccc(-n2ccnc2)c(OC)c1
InChIInChI=1S/C41H41N5O7/c1-5-18-45(25-28-12-15-33(36(21-28)50-2)46-20-17-42-26-46)19-16-27-10-13-29(14-11-27)43-40(48)31-22-37(51-3)38(52-4)23-32(31)44-41(49)39-24-34(47)30-8-6-7-9-35(30)53-39/h6-15,17,20-24,26H,5,16,18-19,25H2,1-4H3,(H,43,48)(H,44,49)
InChIKeyHQJJOTFOUQDBQO-UHFFFAOYSA-N
XLogP6.96
TPSA137.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.81
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[2-[[4-[2-[(2-imidazol-1-ylpyrimidin-5-yl)methyl-methylamino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide
CID 164728864
N-[2-[[4-[2-[ethyl-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide
CID 164728912
N-[2-[[4-[2-[(1-ethylindazol-5-yl)methyl-[(3-imidazol-1-ylphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide
CID 163249024
N-[2-[[4-[2-[ethyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide
CID 169005703
N-[2-[[4-[2-[cyclohexyl-[(4-imidazol-1-ylphenyl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide
CID 164728870
N-[2-[[4-[2-[ethyl(1H-indazol-5-ylmethyl)amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide
CID 163249163
N-[2-[[4-[2-[(5-chloro-3-pyridinyl)methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide
CID 163249087
N-[2-[[4-[2-[1H-imidazol-2-ylmethyl-[(1-methylindazol-6-yl)methyl]amino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide
CID 164728922
N-[4,5-dimethoxy-2-[[4-[2-(2-phenylethylamino)ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide
CID 163249168
N-[4,5-dimethoxy-2-[[4-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide
CID 169005698
N-[4,5-dimethoxy-2-[[4-[2-[[5-(2-methoxyethoxy)-3-pyridinyl]methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide
CID 163248955
N-[4,5-dimethoxy-2-[[4-[2-[(1-methylindazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]ethyl]phenyl]carbamoyl]phenyl]-4-oxochromene-2-carboxamide;2-[4-[[4,5-dimethoxy-2-[(4-oxochromene-2-carbonyl)amino]benzoyl]amino]phenyl]-N-[(1-methylindazol-5-yl)methyl]-N-(pyridin-3-ylmethyl)ethanamine oxide
CID 165101493

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[2-[(4-imidazol-1-yl-3-methoxyphenyl)methyl-propylamino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide?
The IUPAC name of N-[2-[[4-[2-[(4-imidazol-1-yl-3-methoxyphenyl)methyl-propylamino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide (CID 164728898) is N-[2-[[4-[2-[(4-imidazol-1-yl-3-methoxyphenyl)methyl-propylamino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[2-[[4-[2-[(4-imidazol-1-yl-3-methoxyphenyl)methyl-propylamino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[2-[[4-[2-[(4-imidazol-1-yl-3-methoxyphenyl)methyl-propylamino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide is CCCN(CCc1ccc(NC(=O)c2cc(OC)c(OC)cc2NC(=O)c2cc(=O)c3ccccc3o2)cc1)Cc1ccc(-n2ccnc2)c(OC)c1.
What is the InChIKey of N-[2-[[4-[2-[(4-imidazol-1-yl-3-methoxyphenyl)methyl-propylamino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide?
The InChIKey is HQJJOTFOUQDBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41N5O7/c1-5-18-45(25-28-12-15-33(36(21-28)50-2)46-20-17-42-26-46)19-16-27-10-13-29(14-11-27)43-40(48)31-22-37(51-3)38(52-4)23-32(31)44-41(49)39-24-34(47)30-8-6-7-9-35(30)53-39/h6-15,17,20-24,26H,5,16,18-19,25H2,1-4H3,(H,43,48)(H,44,49).
What are the key properties of N-[2-[[4-[2-[(4-imidazol-1-yl-3-methoxyphenyl)methyl-propylamino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide?
N-[2-[[4-[2-[(4-imidazol-1-yl-3-methoxyphenyl)methyl-propylamino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide has a molecular weight of 715.81 g/mol, XLogP of 6.96, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[2-[(4-imidazol-1-yl-3-methoxyphenyl)methyl-propylamino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 164728898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).