6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one

C23H26Cl2N8O2 — CID 146307615

IUPAC6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESC[C@@H]1OCC2(CCN(c3nc4n[nH]c(-c5ccc6nn(C)c(Cl)c6c5Cl)c4c(=O)n3C)CC2)[C@@H]1N
InChIInChI=1S/C23H26Cl2N8O2/c1-11-18(26)23(10-35-11)6-8-33(9-7-23)22-27-20-15(21(34)31(22)2)17(28-29-20)12-4-5-13-14(16(12)24)19(25)32(3)30-13/h4-5,11,18H,6-10,26H2,1-3H3,(H,28,29)/t11-,18+/m0/s1
InChIKeyUMQVXNNXQPJFMN-BBATYDOGSA-N
MW517.42 g/mol
LogP2.85
Rot. Bonds2

About 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one

6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 146307615) has the molecular formula C23H26Cl2N8O2 and a molecular weight of 517.42 g/mol. Its IUPAC name is 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[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-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID146307615
Molecular FormulaC23H26Cl2N8O2
Molecular Weight517.42 g/mol
Exact Mass516.16
IUPAC Name6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESC[C@@H]1OCC2(CCN(c3nc4n[nH]c(-c5ccc6nn(C)c(Cl)c6c5Cl)c4c(=O)n3C)CC2)[C@@H]1N
InChIInChI=1S/C23H26Cl2N8O2/c1-11-18(26)23(10-35-11)6-8-33(9-7-23)22-27-20-15(21(34)31(22)2)17(28-29-20)12-4-5-13-14(16(12)24)19(25)32(3)30-13/h4-5,11,18H,6-10,26H2,1-3H3,(H,28,29)/t11-,18+/m0/s1
InChIKeyUMQVXNNXQPJFMN-BBATYDOGSA-N
XLogP2.85
TPSA119.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.42
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[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-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[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-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one (CID 146307615) is 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[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-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[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-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one is C[C@@H]1OCC2(CCN(c3nc4n[nH]c(-c5ccc6nn(C)c(Cl)c6c5Cl)c4c(=O)n3C)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-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is UMQVXNNXQPJFMN-BBATYDOGSA-N. The full InChI is InChI=1S/C23H26Cl2N8O2/c1-11-18(26)23(10-35-11)6-8-33(9-7-23)22-27-20-15(21(34)31(22)2)17(28-29-20)12-4-5-13-14(16(12)24)19(25)32(3)30-13/h4-5,11,18H,6-10,26H2,1-3H3,(H,28,29)/t11-,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-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one?
6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 517.42 g/mol, XLogP of 2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 9 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-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 146307615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).