(3S)-1-[5-[6-[(4S)-4-amino-3-methylidene-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]pyrrolidin-3-ol

C26H33N9O2 — CID 142484777

IUPAC(3S)-1-[5-[6-[(4S)-4-amino-3-methylidene-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]pyrrolidin-3-ol
SMILESC=C1OCC2(CCN(c3cnc4c(N5CCCc6nc(N7CC[C@H](O)C7)ccc65)n[nH]c4n3)CC2)[C@@H]1N
InChIInChI=1S/C26H33N9O2/c1-16-23(27)26(15-37-16)7-11-33(12-8-26)21-13-28-22-24(30-21)31-32-25(22)35-9-2-3-18-19(35)4-5-20(29-18)34-10-6-17(36)14-34/h4-5,13,17,23,36H,1-3,6-12,14-15,27H2,(H,30,31,32)/t17-,23+/m0/s1
InChIKeyUSPFVUOYOJICLA-GAJHUEQPSA-N
MW503.61 g/mol
LogP1.86
Rot. Bonds3

About (3S)-1-[5-[6-[(4S)-4-amino-3-methylidene-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]pyrrolidin-3-ol

(3S)-1-[5-[6-[(4S)-4-amino-3-methylidene-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]pyrrolidin-3-ol (PubChem CID 142484777) has the molecular formula C26H33N9O2 and a molecular weight of 503.61 g/mol. Its IUPAC name is (3S)-1-[5-[6-[(4S)-4-amino-3-methylidene-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[5-[6-[(4S)-4-amino-3-methylidene-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]pyrrolidin-3-ol
PubChem CID142484777
Molecular FormulaC26H33N9O2
Molecular Weight503.61 g/mol
Exact Mass503.28
IUPAC Name(3S)-1-[5-[6-[(4S)-4-amino-3-methylidene-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]pyrrolidin-3-ol
SMILESC=C1OCC2(CCN(c3cnc4c(N5CCCc6nc(N7CC[C@H](O)C7)ccc65)n[nH]c4n3)CC2)[C@@H]1N
InChIInChI=1S/C26H33N9O2/c1-16-23(27)26(15-37-16)7-11-33(12-8-26)21-13-28-22-24(30-21)31-32-25(22)35-9-2-3-18-19(35)4-5-20(29-18)34-10-6-17(36)14-34/h4-5,13,17,23,36H,1-3,6-12,14-15,27H2,(H,30,31,32)/t17-,23+/m0/s1
InChIKeyUSPFVUOYOJICLA-GAJHUEQPSA-N
XLogP1.86
TPSA132.55 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.61
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (3S)-1-[5-[6-[(4S)-4-amino-3-methylidene-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]pyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-[6-[(4S)-4-amino-3-methylidene-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[5-[6-[(4S)-4-amino-3-methylidene-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]pyrrolidin-3-ol (CID 142484777) is (3S)-1-[5-[6-[(4S)-4-amino-3-methylidene-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[5-[6-[(4S)-4-amino-3-methylidene-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[5-[6-[(4S)-4-amino-3-methylidene-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]pyrrolidin-3-ol is C=C1OCC2(CCN(c3cnc4c(N5CCCc6nc(N7CC[C@H](O)C7)ccc65)n[nH]c4n3)CC2)[C@@H]1N.
What is the InChIKey of (3S)-1-[5-[6-[(4S)-4-amino-3-methylidene-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]pyrrolidin-3-ol?
The InChIKey is USPFVUOYOJICLA-GAJHUEQPSA-N. The full InChI is InChI=1S/C26H33N9O2/c1-16-23(27)26(15-37-16)7-11-33(12-8-26)21-13-28-22-24(30-21)31-32-25(22)35-9-2-3-18-19(35)4-5-20(29-18)34-10-6-17(36)14-34/h4-5,13,17,23,36H,1-3,6-12,14-15,27H2,(H,30,31,32)/t17-,23+/m0/s1.
What are the key properties of (3S)-1-[5-[6-[(4S)-4-amino-3-methylidene-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]pyrrolidin-3-ol?
(3S)-1-[5-[6-[(4S)-4-amino-3-methylidene-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]pyrrolidin-3-ol has a molecular weight of 503.61 g/mol, XLogP of 1.86, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-[6-[(4S)-4-amino-3-methylidene-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]pyrrolidin-3-ol is sourced from PubChem (CID 142484777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).