3-benzyl-1-cyclopentyl-1-[(9-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]urea

C24H26N6O — CID 1466192

IUPAC3-benzyl-1-cyclopentyl-1-[(9-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]urea
SMILESCc1cccc2cc(CN(C(=O)NCc3ccccc3)C3CCCC3)c3nnnn3c12
InChIInChI=1S/C24H26N6O/c1-17-8-7-11-19-14-20(23-26-27-28-30(23)22(17)19)16-29(21-12-5-6-13-21)24(31)25-15-18-9-3-2-4-10-18/h2-4,7-11,14,21H,5-6,12-13,15-16H2,1H3,(H,25,31)
InChIKeyUMMUVTHJQURQOQ-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.24
Rot. Bonds5

About 3-benzyl-1-cyclopentyl-1-[(9-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]urea

3-benzyl-1-cyclopentyl-1-[(9-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]urea (PubChem CID 1466192) has the molecular formula C24H26N6O and a molecular weight of 414.51 g/mol. Its IUPAC name is 3-benzyl-1-cyclopentyl-1-[(9-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]urea.

Molecular Properties

Compound Name3-benzyl-1-cyclopentyl-1-[(9-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]urea
PubChem CID1466192
Molecular FormulaC24H26N6O
Molecular Weight414.51 g/mol
Exact Mass414.22
IUPAC Name3-benzyl-1-cyclopentyl-1-[(9-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]urea
SMILESCc1cccc2cc(CN(C(=O)NCc3ccccc3)C3CCCC3)c3nnnn3c12
InChIInChI=1S/C24H26N6O/c1-17-8-7-11-19-14-20(23-26-27-28-30(23)22(17)19)16-29(21-12-5-6-13-21)24(31)25-15-18-9-3-2-4-10-18/h2-4,7-11,14,21H,5-6,12-13,15-16H2,1H3,(H,25,31)
InChIKeyUMMUVTHJQURQOQ-UHFFFAOYSA-N
XLogP4.24
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-cyclopentyl-1-[(9-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]urea?
The IUPAC name of 3-benzyl-1-cyclopentyl-1-[(9-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]urea (CID 1466192) is 3-benzyl-1-cyclopentyl-1-[(9-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]urea.
What is the SMILES notation for 3-benzyl-1-cyclopentyl-1-[(9-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]urea?
The canonical SMILES for 3-benzyl-1-cyclopentyl-1-[(9-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]urea is Cc1cccc2cc(CN(C(=O)NCc3ccccc3)C3CCCC3)c3nnnn3c12.
What is the InChIKey of 3-benzyl-1-cyclopentyl-1-[(9-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]urea?
The InChIKey is UMMUVTHJQURQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O/c1-17-8-7-11-19-14-20(23-26-27-28-30(23)22(17)19)16-29(21-12-5-6-13-21)24(31)25-15-18-9-3-2-4-10-18/h2-4,7-11,14,21H,5-6,12-13,15-16H2,1H3,(H,25,31).
What are the key properties of 3-benzyl-1-cyclopentyl-1-[(9-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]urea?
3-benzyl-1-cyclopentyl-1-[(9-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]urea has a molecular weight of 414.51 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-cyclopentyl-1-[(9-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]urea is sourced from PubChem (CID 1466192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).