N-[2-(oxan-4-yl)-3-oxo-5,6,7,8-tetrahydrocinnolin-6-yl]-4-propan-2-ylbenzamide

C23H29N3O3 — CID 163932662

IUPACN-[2-(oxan-4-yl)-3-oxo-5,6,7,8-tetrahydrocinnolin-6-yl]-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)NC2CCc3nn(C4CCOCC4)c(=O)cc3C2)cc1
InChIInChI=1S/C23H29N3O3/c1-15(2)16-3-5-17(6-4-16)23(28)24-19-7-8-21-18(13-19)14-22(27)26(25-21)20-9-11-29-12-10-20/h3-6,14-15,19-20H,7-13H2,1-2H3,(H,24,28)
InChIKeyRKAHJDFPAYWYAK-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.01
Rot. Bonds4

About N-[2-(oxan-4-yl)-3-oxo-5,6,7,8-tetrahydrocinnolin-6-yl]-4-propan-2-ylbenzamide

N-[2-(oxan-4-yl)-3-oxo-5,6,7,8-tetrahydrocinnolin-6-yl]-4-propan-2-ylbenzamide (PubChem CID 163932662) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is N-[2-(oxan-4-yl)-3-oxo-5,6,7,8-tetrahydrocinnolin-6-yl]-4-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[2-(oxan-4-yl)-3-oxo-5,6,7,8-tetrahydrocinnolin-6-yl]-4-propan-2-ylbenzamide
PubChem CID163932662
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC NameN-[2-(oxan-4-yl)-3-oxo-5,6,7,8-tetrahydrocinnolin-6-yl]-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)NC2CCc3nn(C4CCOCC4)c(=O)cc3C2)cc1
InChIInChI=1S/C23H29N3O3/c1-15(2)16-3-5-17(6-4-16)23(28)24-19-7-8-21-18(13-19)14-22(27)26(25-21)20-9-11-29-12-10-20/h3-6,14-15,19-20H,7-13H2,1-2H3,(H,24,28)
InChIKeyRKAHJDFPAYWYAK-UHFFFAOYSA-N
XLogP3.01
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(oxan-4-yl)-3-oxo-5,6,7,8-tetrahydrocinnolin-6-yl]-4-propan-2-ylbenzamide?
The IUPAC name of N-[2-(oxan-4-yl)-3-oxo-5,6,7,8-tetrahydrocinnolin-6-yl]-4-propan-2-ylbenzamide (CID 163932662) is N-[2-(oxan-4-yl)-3-oxo-5,6,7,8-tetrahydrocinnolin-6-yl]-4-propan-2-ylbenzamide.
What is the SMILES notation for N-[2-(oxan-4-yl)-3-oxo-5,6,7,8-tetrahydrocinnolin-6-yl]-4-propan-2-ylbenzamide?
The canonical SMILES for N-[2-(oxan-4-yl)-3-oxo-5,6,7,8-tetrahydrocinnolin-6-yl]-4-propan-2-ylbenzamide is CC(C)c1ccc(C(=O)NC2CCc3nn(C4CCOCC4)c(=O)cc3C2)cc1.
What is the InChIKey of N-[2-(oxan-4-yl)-3-oxo-5,6,7,8-tetrahydrocinnolin-6-yl]-4-propan-2-ylbenzamide?
The InChIKey is RKAHJDFPAYWYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-15(2)16-3-5-17(6-4-16)23(28)24-19-7-8-21-18(13-19)14-22(27)26(25-21)20-9-11-29-12-10-20/h3-6,14-15,19-20H,7-13H2,1-2H3,(H,24,28).
What are the key properties of N-[2-(oxan-4-yl)-3-oxo-5,6,7,8-tetrahydrocinnolin-6-yl]-4-propan-2-ylbenzamide?
N-[2-(oxan-4-yl)-3-oxo-5,6,7,8-tetrahydrocinnolin-6-yl]-4-propan-2-ylbenzamide has a molecular weight of 395.50 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(oxan-4-yl)-3-oxo-5,6,7,8-tetrahydrocinnolin-6-yl]-4-propan-2-ylbenzamide is sourced from PubChem (CID 163932662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).