N-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)azetidin-3-yl]methyl]quinoxaline-2-carboxamide

C21H22N6O — CID 126919228

IUPACN-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)azetidin-3-yl]methyl]quinoxaline-2-carboxamide
SMILESO=C(NCC1CN(c2cc3c(nn2)CCCC3)C1)c1cnc2ccccc2n1
InChIInChI=1S/C21H22N6O/c28-21(19-11-22-17-7-3-4-8-18(17)24-19)23-10-14-12-27(13-14)20-9-15-5-1-2-6-16(15)25-26-20/h3-4,7-9,11,14H,1-2,5-6,10,12-13H2,(H,23,28)
InChIKeyXKTHGGTYRQSXBR-UHFFFAOYSA-N
MW374.45 g/mol
LogP2.16
Rot. Bonds4

About N-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)azetidin-3-yl]methyl]quinoxaline-2-carboxamide

N-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)azetidin-3-yl]methyl]quinoxaline-2-carboxamide (PubChem CID 126919228) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is N-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)azetidin-3-yl]methyl]quinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)azetidin-3-yl]methyl]quinoxaline-2-carboxamide
PubChem CID126919228
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC NameN-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)azetidin-3-yl]methyl]quinoxaline-2-carboxamide
SMILESO=C(NCC1CN(c2cc3c(nn2)CCCC3)C1)c1cnc2ccccc2n1
InChIInChI=1S/C21H22N6O/c28-21(19-11-22-17-7-3-4-8-18(17)24-19)23-10-14-12-27(13-14)20-9-15-5-1-2-6-16(15)25-26-20/h3-4,7-9,11,14H,1-2,5-6,10,12-13H2,(H,23,28)
InChIKeyXKTHGGTYRQSXBR-UHFFFAOYSA-N
XLogP2.16
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)azetidin-3-yl]methyl]quinoxaline-2-carboxamide?
The IUPAC name of N-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)azetidin-3-yl]methyl]quinoxaline-2-carboxamide (CID 126919228) is N-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)azetidin-3-yl]methyl]quinoxaline-2-carboxamide.
What is the SMILES notation for N-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)azetidin-3-yl]methyl]quinoxaline-2-carboxamide?
The canonical SMILES for N-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)azetidin-3-yl]methyl]quinoxaline-2-carboxamide is O=C(NCC1CN(c2cc3c(nn2)CCCC3)C1)c1cnc2ccccc2n1.
What is the InChIKey of N-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)azetidin-3-yl]methyl]quinoxaline-2-carboxamide?
The InChIKey is XKTHGGTYRQSXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O/c28-21(19-11-22-17-7-3-4-8-18(17)24-19)23-10-14-12-27(13-14)20-9-15-5-1-2-6-16(15)25-26-20/h3-4,7-9,11,14H,1-2,5-6,10,12-13H2,(H,23,28).
What are the key properties of N-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)azetidin-3-yl]methyl]quinoxaline-2-carboxamide?
N-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)azetidin-3-yl]methyl]quinoxaline-2-carboxamide has a molecular weight of 374.45 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(5,6,7,8-tetrahydrocinnolin-3-yl)azetidin-3-yl]methyl]quinoxaline-2-carboxamide is sourced from PubChem (CID 126919228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).