N-[3-(3-methylbutyl)-4-oxoquinazolin-6-yl]-1-(tetrazol-1-yl)cyclohexane-1-carboxamide

C21H27N7O2 — CID 91821227

IUPACN-[3-(3-methylbutyl)-4-oxoquinazolin-6-yl]-1-(tetrazol-1-yl)cyclohexane-1-carboxamide
SMILESCC(C)CCn1cnc2ccc(NC(=O)C3(n4cnnn4)CCCCC3)cc2c1=O
InChIInChI=1S/C21H27N7O2/c1-15(2)8-11-27-13-22-18-7-6-16(12-17(18)19(27)29)24-20(30)21(9-4-3-5-10-21)28-14-23-25-26-28/h6-7,12-15H,3-5,8-11H2,1-2H3,(H,24,30)
InChIKeyUEQHLXMZVBTTHD-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.73
Rot. Bonds6

About N-[3-(3-methylbutyl)-4-oxoquinazolin-6-yl]-1-(tetrazol-1-yl)cyclohexane-1-carboxamide

N-[3-(3-methylbutyl)-4-oxoquinazolin-6-yl]-1-(tetrazol-1-yl)cyclohexane-1-carboxamide (PubChem CID 91821227) has the molecular formula C21H27N7O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is N-[3-(3-methylbutyl)-4-oxoquinazolin-6-yl]-1-(tetrazol-1-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(3-methylbutyl)-4-oxoquinazolin-6-yl]-1-(tetrazol-1-yl)cyclohexane-1-carboxamide
PubChem CID91821227
Molecular FormulaC21H27N7O2
Molecular Weight409.49 g/mol
Exact Mass409.22
IUPAC NameN-[3-(3-methylbutyl)-4-oxoquinazolin-6-yl]-1-(tetrazol-1-yl)cyclohexane-1-carboxamide
SMILESCC(C)CCn1cnc2ccc(NC(=O)C3(n4cnnn4)CCCCC3)cc2c1=O
InChIInChI=1S/C21H27N7O2/c1-15(2)8-11-27-13-22-18-7-6-16(12-17(18)19(27)29)24-20(30)21(9-4-3-5-10-21)28-14-23-25-26-28/h6-7,12-15H,3-5,8-11H2,1-2H3,(H,24,30)
InChIKeyUEQHLXMZVBTTHD-UHFFFAOYSA-N
XLogP2.73
TPSA107.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methylbutyl)-4-oxoquinazolin-6-yl]-1-(tetrazol-1-yl)cyclohexane-1-carboxamide?
The IUPAC name of N-[3-(3-methylbutyl)-4-oxoquinazolin-6-yl]-1-(tetrazol-1-yl)cyclohexane-1-carboxamide (CID 91821227) is N-[3-(3-methylbutyl)-4-oxoquinazolin-6-yl]-1-(tetrazol-1-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[3-(3-methylbutyl)-4-oxoquinazolin-6-yl]-1-(tetrazol-1-yl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[3-(3-methylbutyl)-4-oxoquinazolin-6-yl]-1-(tetrazol-1-yl)cyclohexane-1-carboxamide is CC(C)CCn1cnc2ccc(NC(=O)C3(n4cnnn4)CCCCC3)cc2c1=O.
What is the InChIKey of N-[3-(3-methylbutyl)-4-oxoquinazolin-6-yl]-1-(tetrazol-1-yl)cyclohexane-1-carboxamide?
The InChIKey is UEQHLXMZVBTTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O2/c1-15(2)8-11-27-13-22-18-7-6-16(12-17(18)19(27)29)24-20(30)21(9-4-3-5-10-21)28-14-23-25-26-28/h6-7,12-15H,3-5,8-11H2,1-2H3,(H,24,30).
What are the key properties of N-[3-(3-methylbutyl)-4-oxoquinazolin-6-yl]-1-(tetrazol-1-yl)cyclohexane-1-carboxamide?
N-[3-(3-methylbutyl)-4-oxoquinazolin-6-yl]-1-(tetrazol-1-yl)cyclohexane-1-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methylbutyl)-4-oxoquinazolin-6-yl]-1-(tetrazol-1-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 91821227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).