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

C36H46N10O5 — CID 135388866

IUPAC[(3S,4S)-3-methyl-8-[1-(oxan-2-yl)-3-[6-[2-(oxan-2-yl)pyrazol-3-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(-c7ccnn7C7CCCCO7)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)O
InChIInChI=1S/C36H46N10O5/c1-23-32(41-35(47)48)36(22-51-23)13-17-43(18-14-36)28-21-37-31-33(40-28)46(30-9-3-5-20-50-30)42-34(31)44-16-6-7-24-26(44)11-10-25(39-24)27-12-15-38-45(27)29-8-2-4-19-49-29/h10-12,15,21,23,29-30,32,41H,2-9,13-14,16-20,22H2,1H3,(H,47,48)/t23-,29?,30?,32+/m0/s1
InChIKeyZVRRQGVLKCPWTC-PEBMTIPYSA-N
MW698.83 g/mol
LogP5.21
Rot. Bonds6

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

[(3S,4S)-3-methyl-8-[1-(oxan-2-yl)-3-[6-[2-(oxan-2-yl)pyrazol-3-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid (PubChem CID 135388866) has the molecular formula C36H46N10O5 and a molecular weight of 698.83 g/mol. Its IUPAC name is [(3S,4S)-3-methyl-8-[1-(oxan-2-yl)-3-[6-[2-(oxan-2-yl)pyrazol-3-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid.

Molecular Properties

Compound Name[(3S,4S)-3-methyl-8-[1-(oxan-2-yl)-3-[6-[2-(oxan-2-yl)pyrazol-3-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid
PubChem CID135388866
Molecular FormulaC36H46N10O5
Molecular Weight698.83 g/mol
Exact Mass698.37
IUPAC Name[(3S,4S)-3-methyl-8-[1-(oxan-2-yl)-3-[6-[2-(oxan-2-yl)pyrazol-3-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(-c7ccnn7C7CCCCO7)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)O
InChIInChI=1S/C36H46N10O5/c1-23-32(41-35(47)48)36(22-51-23)13-17-43(18-14-36)28-21-37-31-33(40-28)46(30-9-3-5-20-50-30)42-34(31)44-16-6-7-24-26(44)11-10-25(39-24)27-12-15-38-45(27)29-8-2-4-19-49-29/h10-12,15,21,23,29-30,32,41H,2-9,13-14,16-20,22H2,1H3,(H,47,48)/t23-,29?,30?,32+/m0/s1
InChIKeyZVRRQGVLKCPWTC-PEBMTIPYSA-N
XLogP5.21
TPSA157.81 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500698.83
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-methyl-8-[1-(oxan-2-yl)-3-[6-[2-(oxan-2-yl)pyrazol-3-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid?
The IUPAC name of [(3S,4S)-3-methyl-8-[1-(oxan-2-yl)-3-[6-[2-(oxan-2-yl)pyrazol-3-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid (CID 135388866) is [(3S,4S)-3-methyl-8-[1-(oxan-2-yl)-3-[6-[2-(oxan-2-yl)pyrazol-3-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid.
What is the SMILES notation for [(3S,4S)-3-methyl-8-[1-(oxan-2-yl)-3-[6-[2-(oxan-2-yl)pyrazol-3-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid?
The canonical SMILES for [(3S,4S)-3-methyl-8-[1-(oxan-2-yl)-3-[6-[2-(oxan-2-yl)pyrazol-3-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid is C[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(-c7ccnn7C7CCCCO7)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)O.
What is the InChIKey of [(3S,4S)-3-methyl-8-[1-(oxan-2-yl)-3-[6-[2-(oxan-2-yl)pyrazol-3-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid?
The InChIKey is ZVRRQGVLKCPWTC-PEBMTIPYSA-N. The full InChI is InChI=1S/C36H46N10O5/c1-23-32(41-35(47)48)36(22-51-23)13-17-43(18-14-36)28-21-37-31-33(40-28)46(30-9-3-5-20-50-30)42-34(31)44-16-6-7-24-26(44)11-10-25(39-24)27-12-15-38-45(27)29-8-2-4-19-49-29/h10-12,15,21,23,29-30,32,41H,2-9,13-14,16-20,22H2,1H3,(H,47,48)/t23-,29?,30?,32+/m0/s1.
What are the key properties of [(3S,4S)-3-methyl-8-[1-(oxan-2-yl)-3-[6-[2-(oxan-2-yl)pyrazol-3-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid?
[(3S,4S)-3-methyl-8-[1-(oxan-2-yl)-3-[6-[2-(oxan-2-yl)pyrazol-3-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid has a molecular weight of 698.83 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-methyl-8-[1-(oxan-2-yl)-3-[6-[2-(oxan-2-yl)pyrazol-3-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid is sourced from PubChem (CID 135388866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).