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

C23H29N5O3 — CID 68657468

IUPACmethyl [2-[6-[3-(1-methylpiperidin-4-yl)propylamino]-3-pyridinyl]-3H-benzimidazol-5-yl] carbonate
SMILESCOC(=O)Oc1ccc2nc(-c3ccc(NCCCC4CCN(C)CC4)nc3)[nH]c2c1
InChIInChI=1S/C23H29N5O3/c1-28-12-9-16(10-13-28)4-3-11-24-21-8-5-17(15-25-21)22-26-19-7-6-18(14-20(19)27-22)31-23(29)30-2/h5-8,14-16H,3-4,9-13H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyUJCZKGXFOUBFCA-UHFFFAOYSA-N
MW423.52 g/mol
LogP4.30
Rot. Bonds7

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

methyl [2-[6-[3-(1-methylpiperidin-4-yl)propylamino]-3-pyridinyl]-3H-benzimidazol-5-yl] carbonate (PubChem CID 68657468) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is methyl [2-[6-[3-(1-methylpiperidin-4-yl)propylamino]-3-pyridinyl]-3H-benzimidazol-5-yl] carbonate.

Molecular Properties

Compound Namemethyl [2-[6-[3-(1-methylpiperidin-4-yl)propylamino]-3-pyridinyl]-3H-benzimidazol-5-yl] carbonate
PubChem CID68657468
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Namemethyl [2-[6-[3-(1-methylpiperidin-4-yl)propylamino]-3-pyridinyl]-3H-benzimidazol-5-yl] carbonate
SMILESCOC(=O)Oc1ccc2nc(-c3ccc(NCCCC4CCN(C)CC4)nc3)[nH]c2c1
InChIInChI=1S/C23H29N5O3/c1-28-12-9-16(10-13-28)4-3-11-24-21-8-5-17(15-25-21)22-26-19-7-6-18(14-20(19)27-22)31-23(29)30-2/h5-8,14-16H,3-4,9-13H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyUJCZKGXFOUBFCA-UHFFFAOYSA-N
XLogP4.30
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(6-methoxy-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine
CID 24804548
methyl 2-[6-[methyl-[3-(1-methylpiperidin-4-yl)propyl]amino]-3-pyridinyl]-3H-benzimidazole-5-carboxylate
CID 24751754
5-(4-methoxycyclohexa-1,3-dien-1-yl)-N-[3-(1-methylpiperidin-4-yl)propyl]pyridin-2-amine
CID 68657617
5-(1-chlorobenzimidazol-2-yl)-N-[3-(1-methylpiperidin-4-yl)propyl]pyridin-2-amine
CID 68658202
[2-[4-[(1-acetylpiperidin-3-yl)methoxy]phenyl]-3H-benzimidazol-5-yl] carbamate
CID 67073190
2-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-6-[2-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-3H-indol-6-yl]-1H-benzimidazole
CID 159401403
5-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]pyridin-2-amine
CID 114515987
5-(6-tert-butyl-1H-benzimidazol-2-yl)-N-[3-(1-methylpiperidin-4-yl)propyl]-1,2-dihydropyridin-2-amine
CID 143556403
5-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine
CID 24804884
5-(4,5-dimethyl-1H-benzimidazol-2-yl)-N-[3-(1-methylpiperidin-4-yl)propyl]-N-propan-2-ylpyridin-2-amine
CID 24752045
6-(4-methoxyphenyl)-N-[2-(1-methylpiperidin-4-yl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
CID 131911083
2-[1-[4-(1-methylpiperidin-4-yl)butyl]indol-4-yl]-6-phenyl-1H-benzimidazole
CID 141392150

Frequently Asked Questions

What is the IUPAC name of methyl [2-[6-[3-(1-methylpiperidin-4-yl)propylamino]-3-pyridinyl]-3H-benzimidazol-5-yl] carbonate?
The IUPAC name of methyl [2-[6-[3-(1-methylpiperidin-4-yl)propylamino]-3-pyridinyl]-3H-benzimidazol-5-yl] carbonate (CID 68657468) is methyl [2-[6-[3-(1-methylpiperidin-4-yl)propylamino]-3-pyridinyl]-3H-benzimidazol-5-yl] carbonate.
What is the SMILES notation for methyl [2-[6-[3-(1-methylpiperidin-4-yl)propylamino]-3-pyridinyl]-3H-benzimidazol-5-yl] carbonate?
The canonical SMILES for methyl [2-[6-[3-(1-methylpiperidin-4-yl)propylamino]-3-pyridinyl]-3H-benzimidazol-5-yl] carbonate is COC(=O)Oc1ccc2nc(-c3ccc(NCCCC4CCN(C)CC4)nc3)[nH]c2c1.
What is the InChIKey of methyl [2-[6-[3-(1-methylpiperidin-4-yl)propylamino]-3-pyridinyl]-3H-benzimidazol-5-yl] carbonate?
The InChIKey is UJCZKGXFOUBFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-28-12-9-16(10-13-28)4-3-11-24-21-8-5-17(15-25-21)22-26-19-7-6-18(14-20(19)27-22)31-23(29)30-2/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-benzimidazol-5-yl] carbonate?
methyl [2-[6-[3-(1-methylpiperidin-4-yl)propylamino]-3-pyridinyl]-3H-benzimidazol-5-yl] carbonate has a molecular weight of 423.52 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [2-[6-[3-(1-methylpiperidin-4-yl)propylamino]-3-pyridinyl]-3H-benzimidazol-5-yl] carbonate is sourced from PubChem (CID 68657468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).