(3S)-3-[(1R)-1-[6-[3-methoxy-4-(oxan-4-yloxy)phenyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one

C26H31N3O5 — CID 157183130

IUPAC(3S)-3-[(1R)-1-[6-[3-methoxy-4-(oxan-4-yloxy)phenyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one
SMILESCOc1cc(-c2cc3nn(C)cc3c(O[C@H](C)[C@H]3CCC(=O)C3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C26H31N3O5/c1-16(17-4-6-19(30)12-17)33-26-21-15-29(2)28-23(21)14-22(27-26)18-5-7-24(25(13-18)31-3)34-20-8-10-32-11-9-20/h5,7,13-17,20H,4,6,8-12H2,1-3H3/t16-,17+/m1/s1
InChIKeyAOUHTAOUWMZHLO-SJORKVTESA-N
MW465.55 g/mol
LogP4.34
Rot. Bonds7

About (3S)-3-[(1R)-1-[6-[3-methoxy-4-(oxan-4-yloxy)phenyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one

(3S)-3-[(1R)-1-[6-[3-methoxy-4-(oxan-4-yloxy)phenyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one (PubChem CID 157183130) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-[6-[3-methoxy-4-(oxan-4-yloxy)phenyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one.

Molecular Properties

Compound Name(3S)-3-[(1R)-1-[6-[3-methoxy-4-(oxan-4-yloxy)phenyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one
PubChem CID157183130
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name(3S)-3-[(1R)-1-[6-[3-methoxy-4-(oxan-4-yloxy)phenyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one
SMILESCOc1cc(-c2cc3nn(C)cc3c(O[C@H](C)[C@H]3CCC(=O)C3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C26H31N3O5/c1-16(17-4-6-19(30)12-17)33-26-21-15-29(2)28-23(21)14-22(27-26)18-5-7-24(25(13-18)31-3)34-20-8-10-32-11-9-20/h5,7,13-17,20H,4,6,8-12H2,1-3H3/t16-,17+/m1/s1
InChIKeyAOUHTAOUWMZHLO-SJORKVTESA-N
XLogP4.34
TPSA84.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(4R)-4-[(1R)-1-[[7-(3,4-dimethoxyphenyl)-1,6-naphthyridin-5-yl]oxy]-3-methoxypropyl]pyrrolidin-2-one
CID 58071876
(4R)-4-[(1R)-1-[[7-(3,4-dimethoxyphenyl)-1,6-naphthyridin-5-yl]oxy]ethyl]pyrrolidin-2-one
CID 58071980
(4R)-4-[(1R)-1-[[7-(3-methoxy-4-propan-2-yloxyphenyl)-1,6-naphthyridin-5-yl]oxy]ethyl]pyrrolidin-2-one
CID 58072001
(4R)-4-[(1R)-1-[[7-(3,4-dimethoxyphenyl)-1,6-naphthyridin-5-yl]oxy]propyl]pyrrolidin-2-one
CID 58072004
(4R)-4-[[7-(3-methoxy-4-propan-2-yloxyphenyl)-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one
CID 58072012
(4R)-4-[[7-[3-methoxy-4-[(3R)-oxolan-3-yl]oxyphenyl]-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one
CID 58072033
4-[(1S)-1-[[7-(3,4-dimethoxyphenyl)-1,6-naphthyridin-5-yl]oxy]ethyl]pyrrolidin-2-one
CID 58072051
(4R)-4-[(1R)-1-[[7-[3-methoxy-4-(oxan-4-yloxy)phenyl]-1,6-naphthyridin-5-yl]oxy]ethyl]pyrrolidin-2-one
CID 58072060
(4R)-4-[1-[[7-(3,4-dimethoxyphenyl)-1,6-naphthyridin-5-yl]oxy]propyl]pyrrolidin-2-one
CID 58072062
(4R)-4-[(1R)-1-[[7-[3-methoxy-4-(oxan-4-yloxy)phenyl]-1,6-naphthyridin-5-yl]oxy]propyl]pyrrolidin-2-one
CID 58072070
(4R)-4-[(1R)-1-[[7-(3-methoxy-4-propan-2-yloxyphenyl)-1,6-naphthyridin-5-yl]oxy]propyl]pyrrolidin-2-one
CID 58072076
(R)-4-{7-[3-Methoxy-4-(tetrahydro-pyran-4-yloxy)-phenyl]-[1,6]naphthyridine-5-yloxymethyl}-pyrrolidine-2-one
CID 58072102

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-1-[6-[3-methoxy-4-(oxan-4-yloxy)phenyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one?
The IUPAC name of (3S)-3-[(1R)-1-[6-[3-methoxy-4-(oxan-4-yloxy)phenyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one (CID 157183130) is (3S)-3-[(1R)-1-[6-[3-methoxy-4-(oxan-4-yloxy)phenyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one.
What is the SMILES notation for (3S)-3-[(1R)-1-[6-[3-methoxy-4-(oxan-4-yloxy)phenyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one?
The canonical SMILES for (3S)-3-[(1R)-1-[6-[3-methoxy-4-(oxan-4-yloxy)phenyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one is COc1cc(-c2cc3nn(C)cc3c(O[C@H](C)[C@H]3CCC(=O)C3)n2)ccc1OC1CCOCC1.
What is the InChIKey of (3S)-3-[(1R)-1-[6-[3-methoxy-4-(oxan-4-yloxy)phenyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one?
The InChIKey is AOUHTAOUWMZHLO-SJORKVTESA-N. The full InChI is InChI=1S/C26H31N3O5/c1-16(17-4-6-19(30)12-17)33-26-21-15-29(2)28-23(21)14-22(27-26)18-5-7-24(25(13-18)31-3)34-20-8-10-32-11-9-20/h5,7,13-17,20H,4,6,8-12H2,1-3H3/t16-,17+/m1/s1.
What are the key properties of (3S)-3-[(1R)-1-[6-[3-methoxy-4-(oxan-4-yloxy)phenyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one?
(3S)-3-[(1R)-1-[6-[3-methoxy-4-(oxan-4-yloxy)phenyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one has a molecular weight of 465.55 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-1-[6-[3-methoxy-4-(oxan-4-yloxy)phenyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one is sourced from PubChem (CID 157183130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).