3-[1-[cyclopropyl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

C24H27N7O2 — CID 51360334

IUPAC3-[1-[cyclopropyl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCOc1ccc(-n2nnnc2C(C2CC2)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1
InChIInChI=1S/C24H27N7O2/c1-33-19-10-8-18(9-11-19)31-23(26-27-28-31)22(16-6-7-16)29-14-12-17(13-15-29)30-21-5-3-2-4-20(21)25-24(30)32/h2-5,8-11,16-17,22H,6-7,12-15H2,1H3,(H,25,32)
InChIKeySULSWVACLAPEIX-UHFFFAOYSA-N
MW445.53 g/mol
LogP3.10
Rot. Bonds6

About 3-[1-[cyclopropyl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[cyclopropyl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 51360334) has the molecular formula C24H27N7O2 and a molecular weight of 445.53 g/mol. Its IUPAC name is 3-[1-[cyclopropyl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[cyclopropyl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID51360334
Molecular FormulaC24H27N7O2
Molecular Weight445.53 g/mol
Exact Mass445.22
IUPAC Name3-[1-[cyclopropyl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCOc1ccc(-n2nnnc2C(C2CC2)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1
InChIInChI=1S/C24H27N7O2/c1-33-19-10-8-18(9-11-19)31-23(26-27-28-31)22(16-6-7-16)29-14-12-17(13-15-29)30-21-5-3-2-4-20(21)25-24(30)32/h2-5,8-11,16-17,22H,6-7,12-15H2,1H3,(H,25,32)
InChIKeySULSWVACLAPEIX-UHFFFAOYSA-N
XLogP3.10
TPSA93.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[cyclopropyl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[cyclopropyl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 51360334) is 3-[1-[cyclopropyl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[cyclopropyl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[cyclopropyl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is COc1ccc(-n2nnnc2C(C2CC2)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1.
What is the InChIKey of 3-[1-[cyclopropyl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is SULSWVACLAPEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O2/c1-33-19-10-8-18(9-11-19)31-23(26-27-28-31)22(16-6-7-16)29-14-12-17(13-15-29)30-21-5-3-2-4-20(21)25-24(30)32/h2-5,8-11,16-17,22H,6-7,12-15H2,1H3,(H,25,32).
What are the key properties of 3-[1-[cyclopropyl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[cyclopropyl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 445.53 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[cyclopropyl-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 51360334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).