methyl 2-[6-[3-(1-methylpiperidin-4-yl)propylamino]-3-pyridinyl]-3H-benzimidazole-5-carboxylate

C23H29N5O2 — CID 24751483

IUPACmethyl 2-[6-[3-(1-methylpiperidin-4-yl)propylamino]-3-pyridinyl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccc(NCCCC4CCN(C)CC4)nc3)[nH]c2c1
InChIInChI=1S/C23H29N5O2/c1-28-12-9-16(10-13-28)4-3-11-24-21-8-6-18(15-25-21)22-26-19-7-5-17(23(29)30-2)14-20(19)27-22/h5-8,14-16H,3-4,9-13H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyDYCJOMCTUGSOSC-UHFFFAOYSA-N
MW407.52 g/mol
LogP3.95
Rot. Bonds7

About methyl 2-[6-[3-(1-methylpiperidin-4-yl)propylamino]-3-pyridinyl]-3H-benzimidazole-5-carboxylate

methyl 2-[6-[3-(1-methylpiperidin-4-yl)propylamino]-3-pyridinyl]-3H-benzimidazole-5-carboxylate (PubChem CID 24751483) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is methyl 2-[6-[3-(1-methylpiperidin-4-yl)propylamino]-3-pyridinyl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[6-[3-(1-methylpiperidin-4-yl)propylamino]-3-pyridinyl]-3H-benzimidazole-5-carboxylate
PubChem CID24751483
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Namemethyl 2-[6-[3-(1-methylpiperidin-4-yl)propylamino]-3-pyridinyl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccc(NCCCC4CCN(C)CC4)nc3)[nH]c2c1
InChIInChI=1S/C23H29N5O2/c1-28-12-9-16(10-13-28)4-3-11-24-21-8-6-18(15-25-21)22-26-19-7-5-17(23(29)30-2)14-20(19)27-22/h5-8,14-16H,3-4,9-13H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyDYCJOMCTUGSOSC-UHFFFAOYSA-N
XLogP3.95
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[3-(1-methylpiperidin-4-yl)propylamino]-3-pyridinyl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[6-[3-(1-methylpiperidin-4-yl)propylamino]-3-pyridinyl]-3H-benzimidazole-5-carboxylate (CID 24751483) is methyl 2-[6-[3-(1-methylpiperidin-4-yl)propylamino]-3-pyridinyl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[6-[3-(1-methylpiperidin-4-yl)propylamino]-3-pyridinyl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[6-[3-(1-methylpiperidin-4-yl)propylamino]-3-pyridinyl]-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(-c3ccc(NCCCC4CCN(C)CC4)nc3)[nH]c2c1.
What is the InChIKey of methyl 2-[6-[3-(1-methylpiperidin-4-yl)propylamino]-3-pyridinyl]-3H-benzimidazole-5-carboxylate?
The InChIKey is DYCJOMCTUGSOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-28-12-9-16(10-13-28)4-3-11-24-21-8-6-18(15-25-21)22-26-19-7-5-17(23(29)30-2)14-20(19)27-22/h5-8,14-16H,3-4,9-13H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of methyl 2-[6-[3-(1-methylpiperidin-4-yl)propylamino]-3-pyridinyl]-3H-benzimidazole-5-carboxylate?
methyl 2-[6-[3-(1-methylpiperidin-4-yl)propylamino]-3-pyridinyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 407.52 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[3-(1-methylpiperidin-4-yl)propylamino]-3-pyridinyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 24751483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).