(3S,4S)-3-methyl-8-[3-[(4S)-4-methyl-6-(1H-1,2,4-triazol-5-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine

C25H31N11O — CID 135388350

IUPAC(3S,4S)-3-methyl-8-[3-[(4S)-4-methyl-6-(1H-1,2,4-triazol-5-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CC[C@H](C)c6nc(-c7ncn[nH]7)ccc65)n[nH]c4n3)CC2)[C@@H]1N
InChIInChI=1S/C25H31N11O/c1-14-5-8-36(17-4-3-16(30-19(14)17)22-28-13-29-32-22)24-20-23(33-34-24)31-18(11-27-20)35-9-6-25(7-10-35)12-37-15(2)21(25)26/h3-4,11,13-15,21H,5-10,12,26H2,1-2H3,(H,28,29,32)(H,31,33,34)/t14-,15-,21+/m0/s1
InChIKeyPXGRIQTVJHXERO-VFCRVFHLSA-N
MW501.60 g/mol
LogP2.51
Rot. Bonds3

About (3S,4S)-3-methyl-8-[3-[(4S)-4-methyl-6-(1H-1,2,4-triazol-5-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine

(3S,4S)-3-methyl-8-[3-[(4S)-4-methyl-6-(1H-1,2,4-triazol-5-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 135388350) has the molecular formula C25H31N11O and a molecular weight of 501.60 g/mol. Its IUPAC name is (3S,4S)-3-methyl-8-[3-[(4S)-4-methyl-6-(1H-1,2,4-triazol-5-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(3S,4S)-3-methyl-8-[3-[(4S)-4-methyl-6-(1H-1,2,4-triazol-5-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID135388350
Molecular FormulaC25H31N11O
Molecular Weight501.60 g/mol
Exact Mass501.27
IUPAC Name(3S,4S)-3-methyl-8-[3-[(4S)-4-methyl-6-(1H-1,2,4-triazol-5-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CC[C@H](C)c6nc(-c7ncn[nH]7)ccc65)n[nH]c4n3)CC2)[C@@H]1N
InChIInChI=1S/C25H31N11O/c1-14-5-8-36(17-4-3-16(30-19(14)17)22-28-13-29-32-22)24-20-23(33-34-24)31-18(11-27-20)35-9-6-25(7-10-35)12-37-15(2)21(25)26/h3-4,11,13-15,21H,5-10,12,26H2,1-2H3,(H,28,29,32)(H,31,33,34)/t14-,15-,21+/m0/s1
InChIKeyPXGRIQTVJHXERO-VFCRVFHLSA-N
XLogP2.51
TPSA150.65 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.60
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-methyl-8-[3-[(4S)-4-methyl-6-(1H-1,2,4-triazol-5-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (3S,4S)-3-methyl-8-[3-[(4S)-4-methyl-6-(1H-1,2,4-triazol-5-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 135388350) is (3S,4S)-3-methyl-8-[3-[(4S)-4-methyl-6-(1H-1,2,4-triazol-5-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (3S,4S)-3-methyl-8-[3-[(4S)-4-methyl-6-(1H-1,2,4-triazol-5-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (3S,4S)-3-methyl-8-[3-[(4S)-4-methyl-6-(1H-1,2,4-triazol-5-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine is C[C@@H]1OCC2(CCN(c3cnc4c(N5CC[C@H](C)c6nc(-c7ncn[nH]7)ccc65)n[nH]c4n3)CC2)[C@@H]1N.
What is the InChIKey of (3S,4S)-3-methyl-8-[3-[(4S)-4-methyl-6-(1H-1,2,4-triazol-5-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is PXGRIQTVJHXERO-VFCRVFHLSA-N. The full InChI is InChI=1S/C25H31N11O/c1-14-5-8-36(17-4-3-16(30-19(14)17)22-28-13-29-32-22)24-20-23(33-34-24)31-18(11-27-20)35-9-6-25(7-10-35)12-37-15(2)21(25)26/h3-4,11,13-15,21H,5-10,12,26H2,1-2H3,(H,28,29,32)(H,31,33,34)/t14-,15-,21+/m0/s1.
What are the key properties of (3S,4S)-3-methyl-8-[3-[(4S)-4-methyl-6-(1H-1,2,4-triazol-5-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
(3S,4S)-3-methyl-8-[3-[(4S)-4-methyl-6-(1H-1,2,4-triazol-5-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 501.60 g/mol, XLogP of 2.51, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-methyl-8-[3-[(4S)-4-methyl-6-(1H-1,2,4-triazol-5-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 135388350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).