N-[[4-[2-[di(propan-2-yl)amino]ethoxy]-3-methoxyphenyl]methyl]-4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-5-pyridin-4-yl-1H-imidazole-2-carboxamide

C34H40N6O4 — CID 135452972

IUPACN-[[4-[2-[di(propan-2-yl)amino]ethoxy]-3-methoxyphenyl]methyl]-4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-5-pyridin-4-yl-1H-imidazole-2-carboxamide
SMILESCOc1cc(CNC(=O)c2nc(-c3ccc4c(c3)CC/C4=N\O)c(-c3ccncc3)[nH]2)ccc1OCCN(C(C)C)C(C)C
InChIInChI=1S/C34H40N6O4/c1-21(2)40(22(3)4)16-17-44-29-11-6-23(18-30(29)43-5)20-36-34(41)33-37-31(24-12-14-35-15-13-24)32(38-33)26-7-9-27-25(19-26)8-10-28(27)39-42/h6-7,9,11-15,18-19,21-22,42H,8,10,16-17,20H2,1-5H3,(H,36,41)(H,37,38)/b39-28+
InChIKeyJENSRZRCMWMVFY-MULCNKJOSA-N
MW596.73 g/mol
LogP5.70
Rot. Bonds12

About N-[[4-[2-[di(propan-2-yl)amino]ethoxy]-3-methoxyphenyl]methyl]-4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-5-pyridin-4-yl-1H-imidazole-2-carboxamide

N-[[4-[2-[di(propan-2-yl)amino]ethoxy]-3-methoxyphenyl]methyl]-4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-5-pyridin-4-yl-1H-imidazole-2-carboxamide (PubChem CID 135452972) has the molecular formula C34H40N6O4 and a molecular weight of 596.73 g/mol. Its IUPAC name is N-[[4-[2-[di(propan-2-yl)amino]ethoxy]-3-methoxyphenyl]methyl]-4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-5-pyridin-4-yl-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[[4-[2-[di(propan-2-yl)amino]ethoxy]-3-methoxyphenyl]methyl]-4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-5-pyridin-4-yl-1H-imidazole-2-carboxamide
PubChem CID135452972
Molecular FormulaC34H40N6O4
Molecular Weight596.73 g/mol
Exact Mass596.31
IUPAC NameN-[[4-[2-[di(propan-2-yl)amino]ethoxy]-3-methoxyphenyl]methyl]-4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-5-pyridin-4-yl-1H-imidazole-2-carboxamide
SMILESCOc1cc(CNC(=O)c2nc(-c3ccc4c(c3)CC/C4=N\O)c(-c3ccncc3)[nH]2)ccc1OCCN(C(C)C)C(C)C
InChIInChI=1S/C34H40N6O4/c1-21(2)40(22(3)4)16-17-44-29-11-6-23(18-30(29)43-5)20-36-34(41)33-37-31(24-12-14-35-15-13-24)32(38-33)26-7-9-27-25(19-26)8-10-28(27)39-42/h6-7,9,11-15,18-19,21-22,42H,8,10,16-17,20H2,1-5H3,(H,36,41)(H,37,38)/b39-28+
InChIKeyJENSRZRCMWMVFY-MULCNKJOSA-N
XLogP5.70
TPSA124.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.73
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[di(propan-2-yl)amino]ethoxy]-3-methoxyphenyl]methyl]-4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-5-pyridin-4-yl-1H-imidazole-2-carboxamide?
The IUPAC name of N-[[4-[2-[di(propan-2-yl)amino]ethoxy]-3-methoxyphenyl]methyl]-4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-5-pyridin-4-yl-1H-imidazole-2-carboxamide (CID 135452972) is N-[[4-[2-[di(propan-2-yl)amino]ethoxy]-3-methoxyphenyl]methyl]-4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-5-pyridin-4-yl-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[[4-[2-[di(propan-2-yl)amino]ethoxy]-3-methoxyphenyl]methyl]-4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-5-pyridin-4-yl-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[[4-[2-[di(propan-2-yl)amino]ethoxy]-3-methoxyphenyl]methyl]-4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-5-pyridin-4-yl-1H-imidazole-2-carboxamide is COc1cc(CNC(=O)c2nc(-c3ccc4c(c3)CC/C4=N\O)c(-c3ccncc3)[nH]2)ccc1OCCN(C(C)C)C(C)C.
What is the InChIKey of N-[[4-[2-[di(propan-2-yl)amino]ethoxy]-3-methoxyphenyl]methyl]-4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-5-pyridin-4-yl-1H-imidazole-2-carboxamide?
The InChIKey is JENSRZRCMWMVFY-MULCNKJOSA-N. The full InChI is InChI=1S/C34H40N6O4/c1-21(2)40(22(3)4)16-17-44-29-11-6-23(18-30(29)43-5)20-36-34(41)33-37-31(24-12-14-35-15-13-24)32(38-33)26-7-9-27-25(19-26)8-10-28(27)39-42/h6-7,9,11-15,18-19,21-22,42H,8,10,16-17,20H2,1-5H3,(H,36,41)(H,37,38)/b39-28+.
What are the key properties of N-[[4-[2-[di(propan-2-yl)amino]ethoxy]-3-methoxyphenyl]methyl]-4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-5-pyridin-4-yl-1H-imidazole-2-carboxamide?
N-[[4-[2-[di(propan-2-yl)amino]ethoxy]-3-methoxyphenyl]methyl]-4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-5-pyridin-4-yl-1H-imidazole-2-carboxamide has a molecular weight of 596.73 g/mol, XLogP of 5.70, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-[di(propan-2-yl)amino]ethoxy]-3-methoxyphenyl]methyl]-4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-5-pyridin-4-yl-1H-imidazole-2-carboxamide is sourced from PubChem (CID 135452972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).