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

C30H39N9O5 — CID 135388495

IUPAC[(3S,4S)-3-methyl-8-[3-[6-(methylcarbamoyl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid
SMILESCNC(=O)c1ccc2c(n1)CCCN2c1nn(C2CCCCO2)c2nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4NC(=O)O)cnc12
InChIInChI=1S/C30H39N9O5/c1-18-25(35-29(41)42)30(17-44-18)10-13-37(14-11-30)22-16-32-24-26(34-22)39(23-7-3-4-15-43-23)36-27(24)38-12-5-6-19-21(38)9-8-20(33-19)28(40)31-2/h8-9,16,18,23,25,35H,3-7,10-15,17H2,1-2H3,(H,31,40)(H,41,42)/t18-,23?,25+/m0/s1
InChIKeyHDGQQRUMOMSSTR-IWAALSLCSA-N
MW605.70 g/mol
LogP3.01
Rot. Bonds5

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

[(3S,4S)-3-methyl-8-[3-[6-(methylcarbamoyl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid (PubChem CID 135388495) has the molecular formula C30H39N9O5 and a molecular weight of 605.70 g/mol. Its IUPAC name is [(3S,4S)-3-methyl-8-[3-[6-(methylcarbamoyl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-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-[3-[6-(methylcarbamoyl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid
PubChem CID135388495
Molecular FormulaC30H39N9O5
Molecular Weight605.70 g/mol
Exact Mass605.31
IUPAC Name[(3S,4S)-3-methyl-8-[3-[6-(methylcarbamoyl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid
SMILESCNC(=O)c1ccc2c(n1)CCCN2c1nn(C2CCCCO2)c2nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4NC(=O)O)cnc12
InChIInChI=1S/C30H39N9O5/c1-18-25(35-29(41)42)30(17-44-18)10-13-37(14-11-30)22-16-32-24-26(34-22)39(23-7-3-4-15-43-23)36-27(24)38-12-5-6-19-21(38)9-8-20(33-19)28(40)31-2/h8-9,16,18,23,25,35H,3-7,10-15,17H2,1-2H3,(H,31,40)(H,41,42)/t18-,23?,25+/m0/s1
InChIKeyHDGQQRUMOMSSTR-IWAALSLCSA-N
XLogP3.01
TPSA159.86 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.70
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [(3S,4S)-3-methyl-8-[3-[6-(methylcarbamoyl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-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-[3-[6-(methylcarbamoyl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-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-[3-[6-(methylcarbamoyl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid (CID 135388495) is [(3S,4S)-3-methyl-8-[3-[6-(methylcarbamoyl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-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-[3-[6-(methylcarbamoyl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-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-[3-[6-(methylcarbamoyl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid is CNC(=O)c1ccc2c(n1)CCCN2c1nn(C2CCCCO2)c2nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4NC(=O)O)cnc12.
What is the InChIKey of [(3S,4S)-3-methyl-8-[3-[6-(methylcarbamoyl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid?
The InChIKey is HDGQQRUMOMSSTR-IWAALSLCSA-N. The full InChI is InChI=1S/C30H39N9O5/c1-18-25(35-29(41)42)30(17-44-18)10-13-37(14-11-30)22-16-32-24-26(34-22)39(23-7-3-4-15-43-23)36-27(24)38-12-5-6-19-21(38)9-8-20(33-19)28(40)31-2/h8-9,16,18,23,25,35H,3-7,10-15,17H2,1-2H3,(H,31,40)(H,41,42)/t18-,23?,25+/m0/s1.
What are the key properties of [(3S,4S)-3-methyl-8-[3-[6-(methylcarbamoyl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid?
[(3S,4S)-3-methyl-8-[3-[6-(methylcarbamoyl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid has a molecular weight of 605.70 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-methyl-8-[3-[6-(methylcarbamoyl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid is sourced from PubChem (CID 135388495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).