ethyl 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]-3,4-dihydro-2H-quinoline-5-carboxylate

C26H33N7O3 — CID 167366386

IUPACethyl 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]-3,4-dihydro-2H-quinoline-5-carboxylate
SMILESCCOC(=O)c1cccc2c1CCCN2c1n[nH]c2nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)cnc12
InChIInChI=1S/C26H33N7O3/c1-3-35-25(34)18-6-4-8-19-17(18)7-5-11-33(19)24-21-23(30-31-24)29-20(14-28-21)32-12-9-26(10-13-32)15-36-16(2)22(26)27/h4,6,8,14,16,22H,3,5,7,9-13,15,27H2,1-2H3,(H,29,30,31)/t16-,22+/m0/s1
InChIKeyXJPOAKQSBZJXCG-KSFYIVLOSA-N
MW491.60 g/mol
LogP2.95
Rot. Bonds4

About ethyl 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]-3,4-dihydro-2H-quinoline-5-carboxylate

ethyl 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]-3,4-dihydro-2H-quinoline-5-carboxylate (PubChem CID 167366386) has the molecular formula C26H33N7O3 and a molecular weight of 491.60 g/mol. Its IUPAC name is ethyl 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]-3,4-dihydro-2H-quinoline-5-carboxylate.

Molecular Properties

Compound Nameethyl 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]-3,4-dihydro-2H-quinoline-5-carboxylate
PubChem CID167366386
Molecular FormulaC26H33N7O3
Molecular Weight491.60 g/mol
Exact Mass491.26
IUPAC Nameethyl 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]-3,4-dihydro-2H-quinoline-5-carboxylate
SMILESCCOC(=O)c1cccc2c1CCCN2c1n[nH]c2nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)cnc12
InChIInChI=1S/C26H33N7O3/c1-3-35-25(34)18-6-4-8-19-17(18)7-5-11-33(19)24-21-23(30-31-24)29-20(14-28-21)32-12-9-26(10-13-32)15-36-16(2)22(26)27/h4,6,8,14,16,22H,3,5,7,9-13,15,27H2,1-2H3,(H,29,30,31)/t16-,22+/m0/s1
InChIKeyXJPOAKQSBZJXCG-KSFYIVLOSA-N
XLogP2.95
TPSA122.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 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]-3,4-dihydro-2H-quinoline-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 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]-3,4-dihydro-2H-quinoline-5-carboxylate?
The IUPAC name of ethyl 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]-3,4-dihydro-2H-quinoline-5-carboxylate (CID 167366386) is ethyl 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]-3,4-dihydro-2H-quinoline-5-carboxylate.
What is the SMILES notation for ethyl 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]-3,4-dihydro-2H-quinoline-5-carboxylate?
The canonical SMILES for ethyl 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]-3,4-dihydro-2H-quinoline-5-carboxylate is CCOC(=O)c1cccc2c1CCCN2c1n[nH]c2nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)cnc12.
What is the InChIKey of ethyl 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]-3,4-dihydro-2H-quinoline-5-carboxylate?
The InChIKey is XJPOAKQSBZJXCG-KSFYIVLOSA-N. The full InChI is InChI=1S/C26H33N7O3/c1-3-35-25(34)18-6-4-8-19-17(18)7-5-11-33(19)24-21-23(30-31-24)29-20(14-28-21)32-12-9-26(10-13-32)15-36-16(2)22(26)27/h4,6,8,14,16,22H,3,5,7,9-13,15,27H2,1-2H3,(H,29,30,31)/t16-,22+/m0/s1.
What are the key properties of ethyl 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]-3,4-dihydro-2H-quinoline-5-carboxylate?
ethyl 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]-3,4-dihydro-2H-quinoline-5-carboxylate has a molecular weight of 491.60 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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]-3,4-dihydro-2H-quinoline-5-carboxylate is sourced from PubChem (CID 167366386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).