2-azatricyclo[3.3.1.13,7]decane;1-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one;3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;hydrochloride

C38H49ClN6O3 — CID 158906000

IUPAC2-azatricyclo[3.3.1.13,7]decane;1-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one;3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;hydrochloride
SMILESC1C2CC3CC1CC(C2)N3.Cl.O=C(CCc1c[nH]c2ncccc12)N1C2CC3CC(C2)CC1C3.O=C(O)CCc1c[nH]c2ncccc12
InChIInChI=1S/C19H23N3O.C10H10N2O2.C9H15N.ClH/c23-18(4-3-14-11-21-19-17(14)2-1-5-20-19)22-15-7-12-6-13(9-15)10-16(22)8-12;13-9(14)4-3-7-6-12-10-8(7)2-1-5-11-10;1-6-2-8-4-7(1)5-9(3-6)10-8;/h1-2,5,11-13,15-16H,3-4,6-10H2,(H,20,21);1-2,5-6H,3-4H2,(H,11,12)(H,13,14);6-10H,1-5H2;1H
InChIKeyZWNSCNJFTIRVGF-UHFFFAOYSA-N
MW673.30 g/mol
LogP6.82
Rot. Bonds6

About 2-azatricyclo[3.3.1.13,7]decane;1-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one;3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;hydrochloride

2-azatricyclo[3.3.1.13,7]decane;1-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one;3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;hydrochloride (PubChem CID 158906000) has the molecular formula C38H49ClN6O3 and a molecular weight of 673.30 g/mol. Its IUPAC name is 2-azatricyclo[3.3.1.13,7]decane;1-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one;3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-azatricyclo[3.3.1.13,7]decane;1-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one;3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;hydrochloride
PubChem CID158906000
Molecular FormulaC38H49ClN6O3
Molecular Weight673.30 g/mol
Exact Mass672.36
IUPAC Name2-azatricyclo[3.3.1.13,7]decane;1-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one;3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;hydrochloride
SMILESC1C2CC3CC1CC(C2)N3.Cl.O=C(CCc1c[nH]c2ncccc12)N1C2CC3CC(C2)CC1C3.O=C(O)CCc1c[nH]c2ncccc12
InChIInChI=1S/C19H23N3O.C10H10N2O2.C9H15N.ClH/c23-18(4-3-14-11-21-19-17(14)2-1-5-20-19)22-15-7-12-6-13(9-15)10-16(22)8-12;13-9(14)4-3-7-6-12-10-8(7)2-1-5-11-10;1-6-2-8-4-7(1)5-9(3-6)10-8;/h1-2,5,11-13,15-16H,3-4,6-10H2,(H,20,21);1-2,5-6H,3-4H2,(H,11,12)(H,13,14);6-10H,1-5H2;1H
InChIKeyZWNSCNJFTIRVGF-UHFFFAOYSA-N
XLogP6.82
TPSA127.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.30
LogP ≤ 56.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-azatricyclo[3.3.1.13,7]decane;1-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one;3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;hydrochloride with MolForge

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Related Compounds

(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
(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
Pimodivir Hydrochloride
CID 121488178
(2S,3R)-3-phenyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 172472364
3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 129228682
3-[[2-(5-fluoro-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 129228699
3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(1-methylpyrrol-3-yl)-1,4-dihydropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 129228702
(2S,3S)-3-[[2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 129228707
3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[4-(piperidine-1-carbonyl)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 129228719
(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 129228808
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 129228836
3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 129228856

Frequently Asked Questions

What is the IUPAC name of 2-azatricyclo[3.3.1.13,7]decane;1-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one;3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;hydrochloride?
The IUPAC name of 2-azatricyclo[3.3.1.13,7]decane;1-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one;3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;hydrochloride (CID 158906000) is 2-azatricyclo[3.3.1.13,7]decane;1-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one;3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;hydrochloride.
What is the SMILES notation for 2-azatricyclo[3.3.1.13,7]decane;1-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one;3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;hydrochloride?
The canonical SMILES for 2-azatricyclo[3.3.1.13,7]decane;1-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one;3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;hydrochloride is C1C2CC3CC1CC(C2)N3.Cl.O=C(CCc1c[nH]c2ncccc12)N1C2CC3CC(C2)CC1C3.O=C(O)CCc1c[nH]c2ncccc12.
What is the InChIKey of 2-azatricyclo[3.3.1.13,7]decane;1-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one;3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;hydrochloride?
The InChIKey is ZWNSCNJFTIRVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O.C10H10N2O2.C9H15N.ClH/c23-18(4-3-14-11-21-19-17(14)2-1-5-20-19)22-15-7-12-6-13(9-15)10-16(22)8-12;13-9(14)4-3-7-6-12-10-8(7)2-1-5-11-10;1-6-2-8-4-7(1)5-9(3-6)10-8;/h1-2,5,11-13,15-16H,3-4,6-10H2,(H,20,21);1-2,5-6H,3-4H2,(H,11,12)(H,13,14);6-10H,1-5H2;1H.
What are the key properties of 2-azatricyclo[3.3.1.13,7]decane;1-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one;3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;hydrochloride?
2-azatricyclo[3.3.1.13,7]decane;1-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one;3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;hydrochloride has a molecular weight of 673.30 g/mol, XLogP of 6.82, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azatricyclo[3.3.1.13,7]decane;1-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one;3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid;hydrochloride is sourced from PubChem (CID 158906000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).