3-[1-[(1-cyclohexyltetrazol-5-yl)-quinolin-4-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one

C29H32N8O — CID 51360357

IUPAC3-[1-[(1-cyclohexyltetrazol-5-yl)-quinolin-4-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(C(c2ccnc3ccccc23)c2nnnn2C2CCCCC2)CC1
InChIInChI=1S/C29H32N8O/c38-29-31-25-12-6-7-13-26(25)36(29)20-15-18-35(19-16-20)27(23-14-17-30-24-11-5-4-10-22(23)24)28-32-33-34-37(28)21-8-2-1-3-9-21/h4-7,10-14,17,20-21,27H,1-3,8-9,15-16,18-19H2,(H,31,38)
InChIKeyIDPJRHYEISJWGT-UHFFFAOYSA-N
MW508.63 g/mol
LogP4.80
Rot. Bonds5

About 3-[1-[(1-cyclohexyltetrazol-5-yl)-quinolin-4-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[(1-cyclohexyltetrazol-5-yl)-quinolin-4-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 51360357) has the molecular formula C29H32N8O and a molecular weight of 508.63 g/mol. Its IUPAC name is 3-[1-[(1-cyclohexyltetrazol-5-yl)-quinolin-4-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[(1-cyclohexyltetrazol-5-yl)-quinolin-4-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID51360357
Molecular FormulaC29H32N8O
Molecular Weight508.63 g/mol
Exact Mass508.27
IUPAC Name3-[1-[(1-cyclohexyltetrazol-5-yl)-quinolin-4-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(C(c2ccnc3ccccc23)c2nnnn2C2CCCCC2)CC1
InChIInChI=1S/C29H32N8O/c38-29-31-25-12-6-7-13-26(25)36(29)20-15-18-35(19-16-20)27(23-14-17-30-24-11-5-4-10-22(23)24)28-32-33-34-37(28)21-8-2-1-3-9-21/h4-7,10-14,17,20-21,27H,1-3,8-9,15-16,18-19H2,(H,31,38)
InChIKeyIDPJRHYEISJWGT-UHFFFAOYSA-N
XLogP4.80
TPSA97.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.63
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1-cyclohexyltetrazol-5-yl)-quinolin-4-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[(1-cyclohexyltetrazol-5-yl)-quinolin-4-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 51360357) is 3-[1-[(1-cyclohexyltetrazol-5-yl)-quinolin-4-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[(1-cyclohexyltetrazol-5-yl)-quinolin-4-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[(1-cyclohexyltetrazol-5-yl)-quinolin-4-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1C1CCN(C(c2ccnc3ccccc23)c2nnnn2C2CCCCC2)CC1.
What is the InChIKey of 3-[1-[(1-cyclohexyltetrazol-5-yl)-quinolin-4-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is IDPJRHYEISJWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O/c38-29-31-25-12-6-7-13-26(25)36(29)20-15-18-35(19-16-20)27(23-14-17-30-24-11-5-4-10-22(23)24)28-32-33-34-37(28)21-8-2-1-3-9-21/h4-7,10-14,17,20-21,27H,1-3,8-9,15-16,18-19H2,(H,31,38).
What are the key properties of 3-[1-[(1-cyclohexyltetrazol-5-yl)-quinolin-4-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[(1-cyclohexyltetrazol-5-yl)-quinolin-4-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 508.63 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(1-cyclohexyltetrazol-5-yl)-quinolin-4-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 51360357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).