[3-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol

C29H29N5O4S — CID 154963808

IUPAC[3-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol
SMILESCN1CC2(C1)CN(c1cccc(C(O)c3cc4c(cn3)CN(S(=O)(=O)c3ccc(-c5ncco5)cc3)C4)c1)C2
InChIInChI=1S/C29H29N5O4S/c1-32-16-29(17-32)18-33(19-29)24-4-2-3-21(11-24)27(35)26-12-22-14-34(15-23(22)13-31-26)39(36,37)25-7-5-20(6-8-25)28-30-9-10-38-28/h2-13,27,35H,14-19H2,1H3
InChIKeyHXNCGRYAYUSDQQ-UHFFFAOYSA-N
MW543.65 g/mol
LogP3.27
Rot. Bonds6

About [3-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol

[3-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol (PubChem CID 154963808) has the molecular formula C29H29N5O4S and a molecular weight of 543.65 g/mol. Its IUPAC name is [3-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol.

Molecular Properties

Compound Name[3-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol
PubChem CID154963808
Molecular FormulaC29H29N5O4S
Molecular Weight543.65 g/mol
Exact Mass543.19
IUPAC Name[3-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol
SMILESCN1CC2(C1)CN(c1cccc(C(O)c3cc4c(cn3)CN(S(=O)(=O)c3ccc(-c5ncco5)cc3)C4)c1)C2
InChIInChI=1S/C29H29N5O4S/c1-32-16-29(17-32)18-33(19-29)24-4-2-3-21(11-24)27(35)26-12-22-14-34(15-23(22)13-31-26)39(36,37)25-7-5-20(6-8-25)28-30-9-10-38-28/h2-13,27,35H,14-19H2,1H3
InChIKeyHXNCGRYAYUSDQQ-UHFFFAOYSA-N
XLogP3.27
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.65
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [3-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol?
The IUPAC name of [3-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol (CID 154963808) is [3-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol.
What is the SMILES notation for [3-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol?
The canonical SMILES for [3-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol is CN1CC2(C1)CN(c1cccc(C(O)c3cc4c(cn3)CN(S(=O)(=O)c3ccc(-c5ncco5)cc3)C4)c1)C2.
What is the InChIKey of [3-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol?
The InChIKey is HXNCGRYAYUSDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O4S/c1-32-16-29(17-32)18-33(19-29)24-4-2-3-21(11-24)27(35)26-12-22-14-34(15-23(22)13-31-26)39(36,37)25-7-5-20(6-8-25)28-30-9-10-38-28/h2-13,27,35H,14-19H2,1H3.
What are the key properties of [3-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol?
[3-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol has a molecular weight of 543.65 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol is sourced from PubChem (CID 154963808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).