(3S,4S)-8-[7-[(4S)-6-[(E)-methoxyiminomethyl]-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

C27H35N7O2 — CID 172943594

About (3S,4S)-8-[7-[(4S)-6-[(E)-methoxyiminomethyl]-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

(3S,4S)-8-[7-[(4S)-6-[(E)-methoxyiminomethyl]-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 172943594) has the molecular formula C27H35N7O2 and a molecular weight of 489.62 g/mol. Its IUPAC name is (3S,4S)-8-[7-[(4S)-6-[(E)-methoxyiminomethyl]-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

• Compound Name: (3S,4S)-8-[7-[(4S)-6-[(E)-methoxyiminomethyl]-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
• PubChem CID: 172943594
• Molecular Formula: C27H35N7O2
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.29
• IUPAC Name: (3S,4S)-8-[7-[(4S)-6-[(E)-methoxyiminomethyl]-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
• SMILES: CO/N=C/c1ccc2c(c1)[C@@H](C)CCN2C1=NCc2nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)cnc21
• InChI: InChI=1S/C27H35N7O2/c1-17-6-9-34(22-5-4-19(12-20(17)22)13-31-35-3)26-24-21(14-30-26)32-23(15-29-24)33-10-7-27(8-11-33)16-36-18(2)25(27)28/h4-5,12-13,15,17-18,25H,6-11,14,16,28H2,1-3H3/b31-13+/t17-,18-,25+/m0/s1
• InChIKey: RNNCAMJLDNUZGG-RUNCBCGJSA-N
• XLogP: 3.06
• TPSA: 101.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-8-[7-[(4S)-6-[(E)-methoxyiminomethyl]-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?

The IUPAC name of (3S,4S)-8-[7-[(4S)-6-[(E)-methoxyiminomethyl]-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 172943594) is (3S,4S)-8-[7-[(4S)-6-[(E)-methoxyiminomethyl]-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

What is the SMILES notation for (3S,4S)-8-[7-[(4S)-6-[(E)-methoxyiminomethyl]-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?

The canonical SMILES for (3S,4S)-8-[7-[(4S)-6-[(E)-methoxyiminomethyl]-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is CO/N=C/c1ccc2c(c1)[C@@H](C)CCN2C1=NCc2nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)cnc21.

What is the InChIKey of (3S,4S)-8-[7-[(4S)-6-[(E)-methoxyiminomethyl]-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?

The InChIKey is RNNCAMJLDNUZGG-RUNCBCGJSA-N. The full InChI is InChI=1S/C27H35N7O2/c1-17-6-9-34(22-5-4-19(12-20(17)22)13-31-35-3)26-24-21(14-30-26)32-23(15-29-24)33-10-7-27(8-11-33)16-36-18(2)25(27)28/h4-5,12-13,15,17-18,25H,6-11,14,16,28H2,1-3H3/b31-13+/t17-,18-,25+/m0/s1.

What are the key properties of (3S,4S)-8-[7-[(4S)-6-[(E)-methoxyiminomethyl]-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?

(3S,4S)-8-[7-[(4S)-6-[(E)-methoxyiminomethyl]-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 489.62 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-8-[7-[(4S)-6-[(E)-methoxyiminomethyl]-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 172943594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).