oxane;2-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3H-imidazo[4,5-c]quinoline-8-carbonitrile

C26H26N6O2 — CID 170582733

IUPACoxane;2-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3H-imidazo[4,5-c]quinoline-8-carbonitrile
SMILESC1CCOCC1.N#Cc1ccc2ncc3[nH]c(C4CC(=O)N(Cc5cccnc5)C4)nc3c2c1
InChIInChI=1S/C21H16N6O.C5H10O/c22-8-13-3-4-17-16(6-13)20-18(10-24-17)25-21(26-20)15-7-19(28)27(12-15)11-14-2-1-5-23-9-14;1-2-4-6-5-3-1/h1-6,9-10,15H,7,11-12H2,(H,25,26);1-5H2
InChIKeyCBSPNAGHGIRXKY-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.08
Rot. Bonds3

About oxane;2-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3H-imidazo[4,5-c]quinoline-8-carbonitrile

oxane;2-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3H-imidazo[4,5-c]quinoline-8-carbonitrile (PubChem CID 170582733) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is oxane;2-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3H-imidazo[4,5-c]quinoline-8-carbonitrile.

Molecular Properties

Compound Nameoxane;2-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3H-imidazo[4,5-c]quinoline-8-carbonitrile
PubChem CID170582733
Molecular FormulaC26H26N6O2
Molecular Weight454.53 g/mol
Exact Mass454.21
IUPAC Nameoxane;2-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3H-imidazo[4,5-c]quinoline-8-carbonitrile
SMILESC1CCOCC1.N#Cc1ccc2ncc3[nH]c(C4CC(=O)N(Cc5cccnc5)C4)nc3c2c1
InChIInChI=1S/C21H16N6O.C5H10O/c22-8-13-3-4-17-16(6-13)20-18(10-24-17)25-21(26-20)15-7-19(28)27(12-15)11-14-2-1-5-23-9-14;1-2-4-6-5-3-1/h1-6,9-10,15H,7,11-12H2,(H,25,26);1-5H2
InChIKeyCBSPNAGHGIRXKY-UHFFFAOYSA-N
XLogP4.08
TPSA107.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(cyclopropylmethyl)-6-oxopiperidin-3-yl]-3H-imidazo[4,5-c]quinoline-8-carbonitrile
CID 170583020
2-[1-(cyclopropylmethyl)-6-oxopiperidin-3-yl]-3H-imidazo[4,5-c]quinoline-8-carbonitrile;(2R)-2-methyloxane
CID 170583019
2-[(5S)-3-(cyclopropylmethyl)-2-oxo-1,3-oxazolidin-5-yl]-3H-imidazo[4,5-c]quinoline-8-carbonitrile
CID 176873075
4-(4,5-diphenyl-1H-imidazol-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
CID 45209025
4-(5-pyridin-3-yl-1H-imidazol-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
CID 45176766
(4S)-4-(1,4-oxazepane-4-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
CID 97202475
2-methyloxane;2-(1,2-oxazol-3-ylmethyl)-3H-imidazo[4,5-c]quinoline-8-carbonitrile
CID 145275567
1-(8-cyano-3H-imidazo[4,5-c]quinolin-2-yl)-N-(cyclopropylmethyl)methanesulfonamide
CID 176873172
(4S)-4-(1H-benzimidazol-2-yl)-1-(furan-2-ylmethyl)pyrrolidin-2-one
CID 40712600
(4R)-4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
CID 97434734
N-(oxan-4-yl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 72863497
2-[difluoro(pyridin-2-yl)methyl]-3H-imidazo[4,5-c]quinoline-8-carbonitrile
CID 126712441

Frequently Asked Questions

What is the IUPAC name of oxane;2-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3H-imidazo[4,5-c]quinoline-8-carbonitrile?
The IUPAC name of oxane;2-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3H-imidazo[4,5-c]quinoline-8-carbonitrile (CID 170582733) is oxane;2-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3H-imidazo[4,5-c]quinoline-8-carbonitrile.
What is the SMILES notation for oxane;2-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3H-imidazo[4,5-c]quinoline-8-carbonitrile?
The canonical SMILES for oxane;2-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3H-imidazo[4,5-c]quinoline-8-carbonitrile is C1CCOCC1.N#Cc1ccc2ncc3[nH]c(C4CC(=O)N(Cc5cccnc5)C4)nc3c2c1.
What is the InChIKey of oxane;2-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3H-imidazo[4,5-c]quinoline-8-carbonitrile?
The InChIKey is CBSPNAGHGIRXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O.C5H10O/c22-8-13-3-4-17-16(6-13)20-18(10-24-17)25-21(26-20)15-7-19(28)27(12-15)11-14-2-1-5-23-9-14;1-2-4-6-5-3-1/h1-6,9-10,15H,7,11-12H2,(H,25,26);1-5H2.
What are the key properties of oxane;2-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3H-imidazo[4,5-c]quinoline-8-carbonitrile?
oxane;2-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3H-imidazo[4,5-c]quinoline-8-carbonitrile has a molecular weight of 454.53 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxane;2-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3H-imidazo[4,5-c]quinoline-8-carbonitrile is sourced from PubChem (CID 170582733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).