13-quinolin-3-yl-2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene

C29H18N2O — CID 122631957

IUPAC13-quinolin-3-yl-2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
SMILESc1ccc2ncc(N3c4ccc5ccccc5c4Oc4ccc5ccccc5c43)cc2c1
InChIInChI=1S/C29H18N2O/c1-4-10-23-19(7-1)14-16-27-28(23)31(22-17-21-9-3-6-12-25(21)30-18-22)26-15-13-20-8-2-5-11-24(20)29(26)32-27/h1-18H
InChIKeyJHTKDLIJZOIKLL-UHFFFAOYSA-N
MW410.48 g/mol
LogP8.12
Rot. Bonds1

About 13-quinolin-3-yl-2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene

13-quinolin-3-yl-2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene (PubChem CID 122631957) has the molecular formula C29H18N2O and a molecular weight of 410.48 g/mol. Its IUPAC name is 13-quinolin-3-yl-2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene.

Molecular Properties

Compound Name13-quinolin-3-yl-2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
PubChem CID122631957
Molecular FormulaC29H18N2O
Molecular Weight410.48 g/mol
Exact Mass410.14
IUPAC Name13-quinolin-3-yl-2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
SMILESc1ccc2ncc(N3c4ccc5ccccc5c4Oc4ccc5ccccc5c43)cc2c1
InChIInChI=1S/C29H18N2O/c1-4-10-23-19(7-1)14-16-27-28(23)31(22-17-21-9-3-6-12-25(21)30-18-22)26-15-13-20-8-2-5-11-24(20)29(26)32-27/h1-18H
InChIKeyJHTKDLIJZOIKLL-UHFFFAOYSA-N
XLogP8.12
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.48
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 13-quinolin-3-yl-2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene with MolForge

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Related Compounds

5-[[4-(2-Methoxyphenyl)piperazin-1-yl]methyl]quinolin-8-ol
CID 2303849
5-(Quinolin-5-yl)naphtho[2,3-b]pyrrolo[1,2-d][1,4]oxazepin-4-yl acetate
CID 135121370
8-[2-(3-Naphthalen-2-yl-8-aza-bicyclo[3.2.1]oct-2-en-8-yl)-ethoxy]-quinoline
CID 20595541
5-methoxy-N-propyl-N-[2-(4-quinolin-4-ylpiperazin-1-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine
CID 45486360
(-)-(S)-6-(Propyl(2-(4-(quinolin-4-yl)piperazin-1-yl)ethyl)amino)-5,6,7,8-tetrahydronaphthalen-1-ol
CID 45486364
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-quinolin-8-yloxyethanone
CID 651089
2H-Pyrido[3,3-benzoxazine, 3-cyclohexyl-3,4-dihydro-
CID 291306
2H-Pyrido[3,3-benzoxazine, 3,4-dihydro-3-(2-phenylethyl)-
CID 291307
3-[(4-Methoxyphenyl)methyl]-2,4-dihydropyrido[3,2-h][1,3]benzoxazine
CID 326315
8-[3-(2,3-Dimethylphenoxy)propoxy]quinoline
CID 2283202
2-Methyl-5-[2-[4-(quinolin-5-ylmethyl)piperazin-1-yl]ethoxy]quinoline
CID 10173169
((R)-5-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-(2-quinoxalin-6-yl-ethyl)-amine
CID 10546538

Frequently Asked Questions

What is the IUPAC name of 13-quinolin-3-yl-2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
The IUPAC name of 13-quinolin-3-yl-2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene (CID 122631957) is 13-quinolin-3-yl-2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene.
What is the SMILES notation for 13-quinolin-3-yl-2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
The canonical SMILES for 13-quinolin-3-yl-2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene is c1ccc2ncc(N3c4ccc5ccccc5c4Oc4ccc5ccccc5c43)cc2c1.
What is the InChIKey of 13-quinolin-3-yl-2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
The InChIKey is JHTKDLIJZOIKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18N2O/c1-4-10-23-19(7-1)14-16-27-28(23)31(22-17-21-9-3-6-12-25(21)30-18-22)26-15-13-20-8-2-5-11-24(20)29(26)32-27/h1-18H.
What are the key properties of 13-quinolin-3-yl-2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
13-quinolin-3-yl-2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene has a molecular weight of 410.48 g/mol, XLogP of 8.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-quinolin-3-yl-2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene is sourced from PubChem (CID 122631957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).