1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-5-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile

C29H35N9O2 — CID 167366320

IUPAC1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-5-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6c5ccc(C#N)c6[C@@H]5CC(=O)N(C)C5)n[nH]c4n3)CC2)[C@@H]1N
InChIInChI=1S/C29H35N9O2/c1-17-26(31)29(16-40-17)7-10-37(11-8-29)22-14-32-25-27(33-22)34-35-28(25)38-9-3-4-20-21(38)6-5-18(13-30)24(20)19-12-23(39)36(2)15-19/h5-6,14,17,19,26H,3-4,7-12,15-16,31H2,1-2H3,(H,33,34,35)/t17-,19+,26+/m0/s1
InChIKeyYRVVPOZVWUGKIC-BNJIMDBKSA-N
MW541.66 g/mol
LogP2.59
Rot. Bonds3

About 1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-5-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile

1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-5-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile (PubChem CID 167366320) has the molecular formula C29H35N9O2 and a molecular weight of 541.66 g/mol. Its IUPAC name is 1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-5-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile.

Molecular Properties

Compound Name1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-5-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile
PubChem CID167366320
Molecular FormulaC29H35N9O2
Molecular Weight541.66 g/mol
Exact Mass541.29
IUPAC Name1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-5-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6c5ccc(C#N)c6[C@@H]5CC(=O)N(C)C5)n[nH]c4n3)CC2)[C@@H]1N
InChIInChI=1S/C29H35N9O2/c1-17-26(31)29(16-40-17)7-10-37(11-8-29)22-14-32-25-27(33-22)34-35-28(25)38-9-3-4-20-21(38)6-5-18(13-30)24(20)19-12-23(39)36(2)15-19/h5-6,14,17,19,26H,3-4,7-12,15-16,31H2,1-2H3,(H,33,34,35)/t17-,19+,26+/m0/s1
InChIKeyYRVVPOZVWUGKIC-BNJIMDBKSA-N
XLogP2.59
TPSA140.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.66
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-5-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-5-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile?
The IUPAC name of 1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-5-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile (CID 167366320) is 1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-5-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile.
What is the SMILES notation for 1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-5-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile?
The canonical SMILES for 1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-5-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile is C[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6c5ccc(C#N)c6[C@@H]5CC(=O)N(C)C5)n[nH]c4n3)CC2)[C@@H]1N.
What is the InChIKey of 1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-5-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile?
The InChIKey is YRVVPOZVWUGKIC-BNJIMDBKSA-N. The full InChI is InChI=1S/C29H35N9O2/c1-17-26(31)29(16-40-17)7-10-37(11-8-29)22-14-32-25-27(33-22)34-35-28(25)38-9-3-4-20-21(38)6-5-18(13-30)24(20)19-12-23(39)36(2)15-19/h5-6,14,17,19,26H,3-4,7-12,15-16,31H2,1-2H3,(H,33,34,35)/t17-,19+,26+/m0/s1.
What are the key properties of 1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-5-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile?
1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-5-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile has a molecular weight of 541.66 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-5-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile is sourced from PubChem (CID 167366320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).