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

C30H28N8O — CID 51360345

IUPAC3-[1-[(1-benzyltetrazol-5-yl)-quinolin-4-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(C(c2ccnc3ccccc23)c2nnnn2Cc2ccccc2)CC1
InChIInChI=1S/C30H28N8O/c39-30-32-26-12-6-7-13-27(26)38(30)22-15-18-36(19-16-22)28(24-14-17-31-25-11-5-4-10-23(24)25)29-33-34-35-37(29)20-21-8-2-1-3-9-21/h1-14,17,22,28H,15-16,18-20H2,(H,32,39)
InChIKeyBVHNBXSVAFRZOG-UHFFFAOYSA-N
MW516.61 g/mol
LogP4.34
Rot. Bonds6

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

3-[1-[(1-benzyltetrazol-5-yl)-quinolin-4-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 51360345) has the molecular formula C30H28N8O and a molecular weight of 516.61 g/mol. Its IUPAC name is 3-[1-[(1-benzyltetrazol-5-yl)-quinolin-4-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[(1-benzyltetrazol-5-yl)-quinolin-4-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID51360345
Molecular FormulaC30H28N8O
Molecular Weight516.61 g/mol
Exact Mass516.24
IUPAC Name3-[1-[(1-benzyltetrazol-5-yl)-quinolin-4-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(C(c2ccnc3ccccc23)c2nnnn2Cc2ccccc2)CC1
InChIInChI=1S/C30H28N8O/c39-30-32-26-12-6-7-13-27(26)38(30)22-15-18-36(19-16-22)28(24-14-17-31-25-11-5-4-10-23(24)25)29-33-34-35-37(29)20-21-8-2-1-3-9-21/h1-14,17,22,28H,15-16,18-20H2,(H,32,39)
InChIKeyBVHNBXSVAFRZOG-UHFFFAOYSA-N
XLogP4.34
TPSA97.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.61
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1-benzyltetrazol-5-yl)-quinolin-4-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[(1-benzyltetrazol-5-yl)-quinolin-4-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 51360345) is 3-[1-[(1-benzyltetrazol-5-yl)-quinolin-4-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[(1-benzyltetrazol-5-yl)-quinolin-4-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[(1-benzyltetrazol-5-yl)-quinolin-4-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1C1CCN(C(c2ccnc3ccccc23)c2nnnn2Cc2ccccc2)CC1.
What is the InChIKey of 3-[1-[(1-benzyltetrazol-5-yl)-quinolin-4-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is BVHNBXSVAFRZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N8O/c39-30-32-26-12-6-7-13-27(26)38(30)22-15-18-36(19-16-22)28(24-14-17-31-25-11-5-4-10-23(24)25)29-33-34-35-37(29)20-21-8-2-1-3-9-21/h1-14,17,22,28H,15-16,18-20H2,(H,32,39).
What are the key properties of 3-[1-[(1-benzyltetrazol-5-yl)-quinolin-4-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[(1-benzyltetrazol-5-yl)-quinolin-4-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 516.61 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(1-benzyltetrazol-5-yl)-quinolin-4-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 51360345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).