3-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide

C39H45N7O2 — CID 162162059

IUPAC3-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide
SMILESCCCN(CCC)c1ccc(-c2nc3cc(C(CC(N)=O)NCc4ccc5[nH]ncc5c4)ccc3n2CCc2ccc(CO)cc2)cc1
InChIInChI=1S/C39H45N7O2/c1-3-18-45(19-4-2)33-13-10-30(11-14-33)39-43-36-22-31(12-16-37(36)46(39)20-17-27-5-7-28(26-47)8-6-27)35(23-38(40)48)41-24-29-9-15-34-32(21-29)25-42-44-34/h5-16,21-22,25,35,41,47H,3-4,17-20,23-24,26H2,1-2H3,(H2,40,48)(H,42,44)
InChIKeyZMPSXZAYNIUYML-UHFFFAOYSA-N
MW643.84 g/mol
LogP6.65
Rot. Bonds16

About 3-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide

3-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide (PubChem CID 162162059) has the molecular formula C39H45N7O2 and a molecular weight of 643.84 g/mol. Its IUPAC name is 3-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide.

Molecular Properties

Compound Name3-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide
PubChem CID162162059
Molecular FormulaC39H45N7O2
Molecular Weight643.84 g/mol
Exact Mass643.36
IUPAC Name3-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide
SMILESCCCN(CCC)c1ccc(-c2nc3cc(C(CC(N)=O)NCc4ccc5[nH]ncc5c4)ccc3n2CCc2ccc(CO)cc2)cc1
InChIInChI=1S/C39H45N7O2/c1-3-18-45(19-4-2)33-13-10-30(11-14-33)39-43-36-22-31(12-16-37(36)46(39)20-17-27-5-7-28(26-47)8-6-27)35(23-38(40)48)41-24-29-9-15-34-32(21-29)25-42-44-34/h5-16,21-22,25,35,41,47H,3-4,17-20,23-24,26H2,1-2H3,(H2,40,48)(H,42,44)
InChIKeyZMPSXZAYNIUYML-UHFFFAOYSA-N
XLogP6.65
TPSA125.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.84
LogP ≤ 56.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Related Compounds

(4R,5S,6S,7R)-1-[[3-(1H-benzimidazol-2-ylmethylamino)phenyl]methyl]-4,7-dibenzyl-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one
CID 515885
4-[1-[3-(1-piperidyl)propyl]-2-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid
CID 71463558
Indazole-benzimidazole, 5
CID 135928473
4-[1-[3-(dimethylamino)propyl]-2-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid
CID 71463556
3-ethyl-2-[hydroxy-(1-methylindazol-6-yl)-phenylmethyl]-N-methylbenzimidazole-5-carboxamide
CID 126726340
4-[1-[3-(dimethylamino)propyl]-2-(3-phenyl-1H-pyrazol-4-yl)benzimidazol-5-yl]benzoic acid
CID 71463555
N-[3-[3-(hydroxymethyl)phenyl]-1-methylindol-6-yl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
CID 172221566
US11292791, Example 480
CID 154593740
US20240025884, Example 460
CID 170673029
3-[3-(1H-benzimidazol-2-yl)phenyl]-N-(1H-indazol-6-ylmethyl)-N-methylpropanamide
CID 156021277
N-[3-[4-fluoro-3-(hydroxymethyl)phenyl]-1H-indazol-5-yl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide
CID 70214000
(3R)-N-[3-[4-fluoro-3-(hydroxymethyl)phenyl]-1H-indazol-5-yl]-1-[2-[4-(2-fluoro-4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylpyrrolidine-3-carboxamide
CID 89743169

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide?
The IUPAC name of 3-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide (CID 162162059) is 3-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide.
What is the SMILES notation for 3-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide?
The canonical SMILES for 3-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide is CCCN(CCC)c1ccc(-c2nc3cc(C(CC(N)=O)NCc4ccc5[nH]ncc5c4)ccc3n2CCc2ccc(CO)cc2)cc1.
What is the InChIKey of 3-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide?
The InChIKey is ZMPSXZAYNIUYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45N7O2/c1-3-18-45(19-4-2)33-13-10-30(11-14-33)39-43-36-22-31(12-16-37(36)46(39)20-17-27-5-7-28(26-47)8-6-27)35(23-38(40)48)41-24-29-9-15-34-32(21-29)25-42-44-34/h5-16,21-22,25,35,41,47H,3-4,17-20,23-24,26H2,1-2H3,(H2,40,48)(H,42,44).
What are the key properties of 3-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide?
3-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide has a molecular weight of 643.84 g/mol, XLogP of 6.65, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide is sourced from PubChem (CID 162162059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).