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

C24H27N7O2 — CID 168807602

About 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[1-(4-isocyanophenyl)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-(4-isocyanophenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 168807602) has the molecular formula C24H27N7O2 and a molecular weight of 445.53 g/mol. Its IUPAC name is 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[1-(4-isocyanophenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[1-(4-isocyanophenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
• PubChem CID: 168807602
• Molecular Formula: C24H27N7O2
• Molecular Weight: 445.53 g/mol
• Exact Mass: 445.22
• IUPAC Name: 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[1-(4-isocyanophenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
• SMILES: [C-]#[N+]c1ccc(C2(c3[nH]nc4nc(N5CCC6(CC5)CO[C@@H](C)[C@H]6N)[nH]c(=O)c34)CC2)cc1
• InChI: InChI=1S/C24H27N7O2/c1-14-18(25)23(13-33-14)9-11-31(12-10-23)22-27-20-17(21(32)28-22)19(29-30-20)24(7-8-24)15-3-5-16(26-2)6-4-15/h3-6,14,18H,7-13,25H2,1H3,(H2,27,28,29,30,32)/t14-,18+/m0/s1
• InChIKey: ZBEGWCKHQNWPOB-KBXCAEBGSA-N
• XLogP: 2.61
• TPSA: 117.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.53
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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-(4-isocyanophenyl)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-(4-isocyanophenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (CID 168807602) is 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[1-(4-isocyanophenyl)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-(4-isocyanophenyl)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-(4-isocyanophenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is [C-]#[N+]c1ccc(C2(c3[nH]nc4nc(N5CCC6(CC5)CO[C@@H](C)[C@H]6N)[nH]c(=O)c34)CC2)cc1.

What is the InChIKey of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[1-(4-isocyanophenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?

The InChIKey is ZBEGWCKHQNWPOB-KBXCAEBGSA-N. The full InChI is InChI=1S/C24H27N7O2/c1-14-18(25)23(13-33-14)9-11-31(12-10-23)22-27-20-17(21(32)28-22)19(29-30-20)24(7-8-24)15-3-5-16(26-2)6-4-15/h3-6,14,18H,7-13,25H2,1H3,(H2,27,28,29,30,32)/t14-,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-(4-isocyanophenyl)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-(4-isocyanophenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 445.53 g/mol, XLogP of 2.61, 3 rotatable bonds, 3 hydrogen bond donors, and 6 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-(4-isocyanophenyl)cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 168807602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).