(3S,4S)-3-methyl-8-[3-[6-(1-propylpyrazol-4-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

C28H36N10O — CID 135388774

IUPAC(3S,4S)-3-methyl-8-[3-[6-(1-propylpyrazol-4-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
SMILESCCCn1cc(-c2ccc3c(n2)CCCN3c2n[nH]c3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)cnc23)cn1
InChIInChI=1S/C28H36N10O/c1-3-10-37-16-19(14-31-37)20-6-7-22-21(32-20)5-4-11-38(22)27-24-26(34-35-27)33-23(15-30-24)36-12-8-28(9-13-36)17-39-18(2)25(28)29/h6-7,14-16,18,25H,3-5,8-13,17,29H2,1-2H3,(H,33,34,35)/t18-,25+/m0/s1
InChIKeyPVSXUWOVDOXQKU-AVRWGWEMSA-N
MW528.67 g/mol
LogP3.44
Rot. Bonds5

About (3S,4S)-3-methyl-8-[3-[6-(1-propylpyrazol-4-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-[6-(1-propylpyrazol-4-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 135388774) has the molecular formula C28H36N10O and a molecular weight of 528.67 g/mol. Its IUPAC name is (3S,4S)-3-methyl-8-[3-[6-(1-propylpyrazol-4-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-[6-(1-propylpyrazol-4-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 CID135388774
Molecular FormulaC28H36N10O
Molecular Weight528.67 g/mol
Exact Mass528.31
IUPAC Name(3S,4S)-3-methyl-8-[3-[6-(1-propylpyrazol-4-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
SMILESCCCn1cc(-c2ccc3c(n2)CCCN3c2n[nH]c3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)cnc23)cn1
InChIInChI=1S/C28H36N10O/c1-3-10-37-16-19(14-31-37)20-6-7-22-21(32-20)5-4-11-38(22)27-24-26(34-35-27)33-23(15-30-24)36-12-8-28(9-13-36)17-39-18(2)25(28)29/h6-7,14-16,18,25H,3-5,8-13,17,29H2,1-2H3,(H,33,34,35)/t18-,25+/m0/s1
InChIKeyPVSXUWOVDOXQKU-AVRWGWEMSA-N
XLogP3.44
TPSA126.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.67
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3S,4S)-3-methyl-8-[3-[6-(1-propylpyrazol-4-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-[6-(1-propylpyrazol-4-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-[6-(1-propylpyrazol-4-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 135388774) is (3S,4S)-3-methyl-8-[3-[6-(1-propylpyrazol-4-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-[6-(1-propylpyrazol-4-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-[6-(1-propylpyrazol-4-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 CCCn1cc(-c2ccc3c(n2)CCCN3c2n[nH]c3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)cnc23)cn1.
What is the InChIKey of (3S,4S)-3-methyl-8-[3-[6-(1-propylpyrazol-4-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 PVSXUWOVDOXQKU-AVRWGWEMSA-N. The full InChI is InChI=1S/C28H36N10O/c1-3-10-37-16-19(14-31-37)20-6-7-22-21(32-20)5-4-11-38(22)27-24-26(34-35-27)33-23(15-30-24)36-12-8-28(9-13-36)17-39-18(2)25(28)29/h6-7,14-16,18,25H,3-5,8-13,17,29H2,1-2H3,(H,33,34,35)/t18-,25+/m0/s1.
What are the key properties of (3S,4S)-3-methyl-8-[3-[6-(1-propylpyrazol-4-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-[6-(1-propylpyrazol-4-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 528.67 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-methyl-8-[3-[6-(1-propylpyrazol-4-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 135388774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).