6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

C24H28N6O4 — CID 166885226

IUPAC6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESC[C@@H]1OCC2(CCN(c3nc4n[nH]c(C5(c6ccc7c(c6)OCO7)CC5)c4c(=O)[nH]3)CC2)[C@@H]1N
InChIInChI=1S/C24H28N6O4/c1-13-18(25)23(11-32-13)6-8-30(9-7-23)22-26-20-17(21(31)27-22)19(28-29-20)24(4-5-24)14-2-3-15-16(10-14)34-12-33-15/h2-3,10,13,18H,4-9,11-12,25H2,1H3,(H2,26,27,28,29,31)/t13-,18+/m0/s1
InChIKeyABAKYWRLULYZFG-SCLBCKFNSA-N
MW464.53 g/mol
LogP1.79
Rot. Bonds3

About 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 166885226) has the molecular formula C24H28N6O4 and a molecular weight of 464.53 g/mol. Its IUPAC name is 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
PubChem CID166885226
Molecular FormulaC24H28N6O4
Molecular Weight464.53 g/mol
Exact Mass464.22
IUPAC Name6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESC[C@@H]1OCC2(CCN(c3nc4n[nH]c(C5(c6ccc7c(c6)OCO7)CC5)c4c(=O)[nH]3)CC2)[C@@H]1N
InChIInChI=1S/C24H28N6O4/c1-13-18(25)23(11-32-13)6-8-30(9-7-23)22-26-20-17(21(31)27-22)19(28-29-20)24(4-5-24)14-2-3-15-16(10-14)34-12-33-15/h2-3,10,13,18H,4-9,11-12,25H2,1H3,(H2,26,27,28,29,31)/t13-,18+/m0/s1
InChIKeyABAKYWRLULYZFG-SCLBCKFNSA-N
XLogP1.79
TPSA131.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (CID 166885226) is 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is C[C@@H]1OCC2(CCN(c3nc4n[nH]c(C5(c6ccc7c(c6)OCO7)CC5)c4c(=O)[nH]3)CC2)[C@@H]1N.
What is the InChIKey of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is ABAKYWRLULYZFG-SCLBCKFNSA-N. The full InChI is InChI=1S/C24H28N6O4/c1-13-18(25)23(11-32-13)6-8-30(9-7-23)22-26-20-17(21(31)27-22)19(28-29-20)24(4-5-24)14-2-3-15-16(10-14)34-12-33-15/h2-3,10,13,18H,4-9,11-12,25H2,1H3,(H2,26,27,28,29,31)/t13-,18+/m0/s1.
What are the key properties of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 464.53 g/mol, XLogP of 1.79, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 166885226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).