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

C28H36N10O2 — CID 142485003

IUPAC(3S,4S)-8-[3-[6-[1-(2-methoxyethyl)pyrazol-4-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESCOCCn1cc(-c2ccc3c(n2)CCCN3c2n[nH]c3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)cnc23)cn1
InChIInChI=1S/C28H36N10O2/c1-18-25(29)28(17-40-18)7-10-36(11-8-28)23-15-30-24-26(33-23)34-35-27(24)38-9-3-4-21-22(38)6-5-20(32-21)19-14-31-37(16-19)12-13-39-2/h5-6,14-16,18,25H,3-4,7-13,17,29H2,1-2H3,(H,33,34,35)/t18-,25+/m0/s1
InChIKeyLZTXIGIFRAYBIF-AVRWGWEMSA-N
MW544.66 g/mol
LogP2.67
Rot. Bonds6

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

(3S,4S)-8-[3-[6-[1-(2-methoxyethyl)pyrazol-4-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 142485003) has the molecular formula C28H36N10O2 and a molecular weight of 544.66 g/mol. Its IUPAC name is (3S,4S)-8-[3-[6-[1-(2-methoxyethyl)pyrazol-4-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(3S,4S)-8-[3-[6-[1-(2-methoxyethyl)pyrazol-4-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID142485003
Molecular FormulaC28H36N10O2
Molecular Weight544.66 g/mol
Exact Mass544.30
IUPAC Name(3S,4S)-8-[3-[6-[1-(2-methoxyethyl)pyrazol-4-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESCOCCn1cc(-c2ccc3c(n2)CCCN3c2n[nH]c3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)cnc23)cn1
InChIInChI=1S/C28H36N10O2/c1-18-25(29)28(17-40-18)7-10-36(11-8-28)23-15-30-24-26(33-23)34-35-27(24)38-9-3-4-21-22(38)6-5-20(32-21)19-14-31-37(16-19)12-13-39-2/h5-6,14-16,18,25H,3-4,7-13,17,29H2,1-2H3,(H,33,34,35)/t18-,25+/m0/s1
InChIKeyLZTXIGIFRAYBIF-AVRWGWEMSA-N
XLogP2.67
TPSA136.13 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.66
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (3S,4S)-8-[3-[6-[1-(2-methoxyethyl)pyrazol-4-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-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)-8-[3-[6-[1-(2-methoxyethyl)pyrazol-4-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (3S,4S)-8-[3-[6-[1-(2-methoxyethyl)pyrazol-4-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 142485003) is (3S,4S)-8-[3-[6-[1-(2-methoxyethyl)pyrazol-4-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (3S,4S)-8-[3-[6-[1-(2-methoxyethyl)pyrazol-4-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (3S,4S)-8-[3-[6-[1-(2-methoxyethyl)pyrazol-4-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is COCCn1cc(-c2ccc3c(n2)CCCN3c2n[nH]c3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)cnc23)cn1.
What is the InChIKey of (3S,4S)-8-[3-[6-[1-(2-methoxyethyl)pyrazol-4-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is LZTXIGIFRAYBIF-AVRWGWEMSA-N. The full InChI is InChI=1S/C28H36N10O2/c1-18-25(29)28(17-40-18)7-10-36(11-8-28)23-15-30-24-26(33-23)34-35-27(24)38-9-3-4-21-22(38)6-5-20(32-21)19-14-31-37(16-19)12-13-39-2/h5-6,14-16,18,25H,3-4,7-13,17,29H2,1-2H3,(H,33,34,35)/t18-,25+/m0/s1.
What are the key properties of (3S,4S)-8-[3-[6-[1-(2-methoxyethyl)pyrazol-4-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
(3S,4S)-8-[3-[6-[1-(2-methoxyethyl)pyrazol-4-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 544.66 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-8-[3-[6-[1-(2-methoxyethyl)pyrazol-4-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 142485003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).