1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one;3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid

C29H35N5O3 — CID 160858345

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one;3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid
SMILESO=C(CCc1c[nH]c2ncccc12)N1CCCC2CCCCC21.O=C(O)CCc1c[nH]c2ncccc12
InChIInChI=1S/C19H25N3O.C10H10N2O2/c23-18(22-12-4-6-14-5-1-2-8-17(14)22)10-9-15-13-21-19-16(15)7-3-11-20-19;13-9(14)4-3-7-6-12-10-8(7)2-1-5-11-10/h3,7,11,13-14,17H,1-2,4-6,8-10,12H2,(H,20,21);1-2,5-6H,3-4H2,(H,11,12)(H,13,14)
InChIKeySKDUGXRPSNTAGC-UHFFFAOYSA-N
MW501.63 g/mol
LogP5.26
Rot. Bonds6

About 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one;3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid

1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one;3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid (PubChem CID 160858345) has the molecular formula C29H35N5O3 and a molecular weight of 501.63 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one;3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one;3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid
PubChem CID160858345
Molecular FormulaC29H35N5O3
Molecular Weight501.63 g/mol
Exact Mass501.27
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one;3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid
SMILESO=C(CCc1c[nH]c2ncccc12)N1CCCC2CCCCC21.O=C(O)CCc1c[nH]c2ncccc12
InChIInChI=1S/C19H25N3O.C10H10N2O2/c23-18(22-12-4-6-14-5-1-2-8-17(14)22)10-9-15-13-21-19-16(15)7-3-11-20-19;13-9(14)4-3-7-6-12-10-8(7)2-1-5-11-10/h3,7,11,13-14,17H,1-2,4-6,8-10,12H2,(H,20,21);1-2,5-6H,3-4H2,(H,11,12)(H,13,14)
InChIKeySKDUGXRPSNTAGC-UHFFFAOYSA-N
XLogP5.26
TPSA114.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one;3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid with MolForge

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Related Compounds

(S)-3-{(S)-2-Oxo-3-[3-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-propyl]-pyrrolidin-1-yl}-3-quinolin-3-yl-propionic acid
CID 10344154
(S)-3-{(R)-2-Oxo-3-[3-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-propyl]-pyrrolidin-1-yl}-3-quinolin-3-yl-propionic acid
CID 11753914
7-Azatryptophan
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2-(4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl)-2-(1-(3-(3,4,5-trifluorophenyl)acryloyl)piperidin-4-yl)acetic acid
CID 11504634
(2S,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 142462986
7-Aza-L-tryptophan
CID 7000165
(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 155545666
4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid
CID 86293392
4-[4-(8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexane-1-carboxylic acid
CID 118274094
2-[4-[4-(8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexyl]acetic acid
CID 118274159
(3R)-1-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]piperidine-3-carboxylic acid
CID 171782081
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CID 175604610

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one;3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one;3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid (CID 160858345) is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one;3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one;3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one;3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid is O=C(CCc1c[nH]c2ncccc12)N1CCCC2CCCCC21.O=C(O)CCc1c[nH]c2ncccc12.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one;3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid?
The InChIKey is SKDUGXRPSNTAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O.C10H10N2O2/c23-18(22-12-4-6-14-5-1-2-8-17(14)22)10-9-15-13-21-19-16(15)7-3-11-20-19;13-9(14)4-3-7-6-12-10-8(7)2-1-5-11-10/h3,7,11,13-14,17H,1-2,4-6,8-10,12H2,(H,20,21);1-2,5-6H,3-4H2,(H,11,12)(H,13,14).
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one;3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid?
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one;3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid has a molecular weight of 501.63 g/mol, XLogP of 5.26, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one;3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid is sourced from PubChem (CID 160858345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).