4-hydroxy-N-[7-methoxy-4-[(2Z,4Z)-7-(methylamino)hepta-2,4-dien-4-yl]-1H-benzimidazol-2-yl]-4-methylpiperidine-1-carboxamide

C23H33N5O3 — CID 154973344

IUPAC4-hydroxy-N-[7-methoxy-4-[(2Z,4Z)-7-(methylamino)hepta-2,4-dien-4-yl]-1H-benzimidazol-2-yl]-4-methylpiperidine-1-carboxamide
SMILESC/C=C\C(=C\CCNC)c1ccc(OC)c2[nH]c(NC(=O)N3CCC(C)(O)CC3)nc12
InChIInChI=1S/C23H33N5O3/c1-5-7-16(8-6-13-24-3)17-9-10-18(31-4)20-19(17)25-21(26-20)27-22(29)28-14-11-23(2,30)12-15-28/h5,7-10,24,30H,6,11-15H2,1-4H3,(H2,25,26,27,29)/b7-5-,16-8-
InChIKeyQLRLGBBOQZWHIZ-GOIYAPCLSA-N
MW427.55 g/mol
LogP3.52
Rot. Bonds7

About 4-hydroxy-N-[7-methoxy-4-[(2Z,4Z)-7-(methylamino)hepta-2,4-dien-4-yl]-1H-benzimidazol-2-yl]-4-methylpiperidine-1-carboxamide

4-hydroxy-N-[7-methoxy-4-[(2Z,4Z)-7-(methylamino)hepta-2,4-dien-4-yl]-1H-benzimidazol-2-yl]-4-methylpiperidine-1-carboxamide (PubChem CID 154973344) has the molecular formula C23H33N5O3 and a molecular weight of 427.55 g/mol. Its IUPAC name is 4-hydroxy-N-[7-methoxy-4-[(2Z,4Z)-7-(methylamino)hepta-2,4-dien-4-yl]-1H-benzimidazol-2-yl]-4-methylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-hydroxy-N-[7-methoxy-4-[(2Z,4Z)-7-(methylamino)hepta-2,4-dien-4-yl]-1H-benzimidazol-2-yl]-4-methylpiperidine-1-carboxamide
PubChem CID154973344
Molecular FormulaC23H33N5O3
Molecular Weight427.55 g/mol
Exact Mass427.26
IUPAC Name4-hydroxy-N-[7-methoxy-4-[(2Z,4Z)-7-(methylamino)hepta-2,4-dien-4-yl]-1H-benzimidazol-2-yl]-4-methylpiperidine-1-carboxamide
SMILESC/C=C\C(=C\CCNC)c1ccc(OC)c2[nH]c(NC(=O)N3CCC(C)(O)CC3)nc12
InChIInChI=1S/C23H33N5O3/c1-5-7-16(8-6-13-24-3)17-9-10-18(31-4)20-19(17)25-21(26-20)27-22(29)28-14-11-23(2,30)12-15-28/h5,7-10,24,30H,6,11-15H2,1-4H3,(H2,25,26,27,29)/b7-5-,16-8-
InChIKeyQLRLGBBOQZWHIZ-GOIYAPCLSA-N
XLogP3.52
TPSA102.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-[7-methoxy-4-[(2Z,4Z)-7-(methylamino)hepta-2,4-dien-4-yl]-1H-benzimidazol-2-yl]-4-methylpiperidine-1-carboxamide?
The IUPAC name of 4-hydroxy-N-[7-methoxy-4-[(2Z,4Z)-7-(methylamino)hepta-2,4-dien-4-yl]-1H-benzimidazol-2-yl]-4-methylpiperidine-1-carboxamide (CID 154973344) is 4-hydroxy-N-[7-methoxy-4-[(2Z,4Z)-7-(methylamino)hepta-2,4-dien-4-yl]-1H-benzimidazol-2-yl]-4-methylpiperidine-1-carboxamide.
What is the SMILES notation for 4-hydroxy-N-[7-methoxy-4-[(2Z,4Z)-7-(methylamino)hepta-2,4-dien-4-yl]-1H-benzimidazol-2-yl]-4-methylpiperidine-1-carboxamide?
The canonical SMILES for 4-hydroxy-N-[7-methoxy-4-[(2Z,4Z)-7-(methylamino)hepta-2,4-dien-4-yl]-1H-benzimidazol-2-yl]-4-methylpiperidine-1-carboxamide is C/C=C\C(=C\CCNC)c1ccc(OC)c2[nH]c(NC(=O)N3CCC(C)(O)CC3)nc12.
What is the InChIKey of 4-hydroxy-N-[7-methoxy-4-[(2Z,4Z)-7-(methylamino)hepta-2,4-dien-4-yl]-1H-benzimidazol-2-yl]-4-methylpiperidine-1-carboxamide?
The InChIKey is QLRLGBBOQZWHIZ-GOIYAPCLSA-N. The full InChI is InChI=1S/C23H33N5O3/c1-5-7-16(8-6-13-24-3)17-9-10-18(31-4)20-19(17)25-21(26-20)27-22(29)28-14-11-23(2,30)12-15-28/h5,7-10,24,30H,6,11-15H2,1-4H3,(H2,25,26,27,29)/b7-5-,16-8-.
What are the key properties of 4-hydroxy-N-[7-methoxy-4-[(2Z,4Z)-7-(methylamino)hepta-2,4-dien-4-yl]-1H-benzimidazol-2-yl]-4-methylpiperidine-1-carboxamide?
4-hydroxy-N-[7-methoxy-4-[(2Z,4Z)-7-(methylamino)hepta-2,4-dien-4-yl]-1H-benzimidazol-2-yl]-4-methylpiperidine-1-carboxamide has a molecular weight of 427.55 g/mol, XLogP of 3.52, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-[7-methoxy-4-[(2Z,4Z)-7-(methylamino)hepta-2,4-dien-4-yl]-1H-benzimidazol-2-yl]-4-methylpiperidine-1-carboxamide is sourced from PubChem (CID 154973344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).