(4S)-5-hydroxy-1-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one

C24H27N3O3 — CID 147938915

IUPAC(4S)-5-hydroxy-1-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
SMILESO=C(Cc1cc2c(cn1)C(N1CC3CCC(C1)O3)=NC2)CC(CO)c1ccccc1
InChIInChI=1S/C24H27N3O3/c28-15-18(16-4-2-1-3-5-16)9-20(29)10-19-8-17-11-26-24(23(17)12-25-19)27-13-21-6-7-22(14-27)30-21/h1-5,8,12,18,21-22,28H,6-7,9-11,13-15H2
InChIKeyILIPFOXRWTTWDP-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.48
Rot. Bonds6

About (4S)-5-hydroxy-1-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one

(4S)-5-hydroxy-1-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one (PubChem CID 147938915) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is (4S)-5-hydroxy-1-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one.

Molecular Properties

Compound Name(4S)-5-hydroxy-1-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
PubChem CID147938915
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name(4S)-5-hydroxy-1-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
SMILESO=C(Cc1cc2c(cn1)C(N1CC3CCC(C1)O3)=NC2)CC(CO)c1ccccc1
InChIInChI=1S/C24H27N3O3/c28-15-18(16-4-2-1-3-5-16)9-20(29)10-19-8-17-11-26-24(23(17)12-25-19)27-13-21-6-7-22(14-27)30-21/h1-5,8,12,18,21-22,28H,6-7,9-11,13-15H2
InChIKeyILIPFOXRWTTWDP-UHFFFAOYSA-N
XLogP2.48
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S)-5-hydroxy-1-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one with MolForge

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Related Compounds

(4S)-5-hydroxy-5-methyl-4-phenyl-1-[3-[2-(trifluoromethyl)morpholin-4-yl]-1H-pyrrolo[3,4-c]pyridin-6-yl]hexan-2-one
CID 158100684
(4S)-5-(cyclopropylmethoxy)-1-[3-(difluoromethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
CID 158050820
(4S)-5-methoxy-1-[3-(oxan-4-ylamino)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
CID 162027089
(4S)-1-(3-cyclopentyl-1H-pyrrolo[3,4-c]pyridin-6-yl)-4-phenylpentan-2-one
CID 161007273
(4S)-1-[3-(ethylamino)-1H-pyrrolo[3,4-c]pyridin-6-yl]-5-methoxy-4-phenylpentan-2-one
CID 160718753
2-[3-(3-hydroxy-3-methylazetidin-1-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 159778202
(4S)-1-[3-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
CID 159286907
2-[3-[(2S)-2-methylazetidin-1-yl]-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 146878312
4-[[6-[(4S)-2-oxo-4-phenylpentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]oxy]cyclohexane-1-carbonitrile
CID 158743985
2-[3-(ethylamino)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(R)-[(2S)-oxolan-2-yl]-phenylmethyl]acetamide
CID 160908806
(4S)-4-(4-chlorophenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one
CID 153116290
4-(3,4-difluorophenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one
CID 160987942

Frequently Asked Questions

What is the IUPAC name of (4S)-5-hydroxy-1-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one?
The IUPAC name of (4S)-5-hydroxy-1-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one (CID 147938915) is (4S)-5-hydroxy-1-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one.
What is the SMILES notation for (4S)-5-hydroxy-1-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one?
The canonical SMILES for (4S)-5-hydroxy-1-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one is O=C(Cc1cc2c(cn1)C(N1CC3CCC(C1)O3)=NC2)CC(CO)c1ccccc1.
What is the InChIKey of (4S)-5-hydroxy-1-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one?
The InChIKey is ILIPFOXRWTTWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c28-15-18(16-4-2-1-3-5-16)9-20(29)10-19-8-17-11-26-24(23(17)12-25-19)27-13-21-6-7-22(14-27)30-21/h1-5,8,12,18,21-22,28H,6-7,9-11,13-15H2.
What are the key properties of (4S)-5-hydroxy-1-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one?
(4S)-5-hydroxy-1-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one has a molecular weight of 405.50 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-hydroxy-1-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one is sourced from PubChem (CID 147938915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).