N-[[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-5-yl]methyl]-N-methylacetamide

C27H36N8O2 — CID 167366252

IUPACN-[[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-5-yl]methyl]-N-methylacetamide
SMILESCC(=O)N(C)Cc1cccc2c1CCCN2c1n[nH]c2nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)cnc12
InChIInChI=1S/C27H36N8O2/c1-17-24(28)27(16-37-17)9-12-34(13-10-27)22-14-29-23-25(30-22)31-32-26(23)35-11-5-7-20-19(6-4-8-21(20)35)15-33(3)18(2)36/h4,6,8,14,17,24H,5,7,9-13,15-16,28H2,1-3H3,(H,30,31,32)/t17-,24+/m0/s1
InChIKeyRJGHCKPEAJCFPZ-BXKMTCNYSA-N
MW504.64 g/mol
LogP2.75
Rot. Bonds4

About N-[[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-5-yl]methyl]-N-methylacetamide

N-[[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-5-yl]methyl]-N-methylacetamide (PubChem CID 167366252) has the molecular formula C27H36N8O2 and a molecular weight of 504.64 g/mol. Its IUPAC name is N-[[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-5-yl]methyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-5-yl]methyl]-N-methylacetamide
PubChem CID167366252
Molecular FormulaC27H36N8O2
Molecular Weight504.64 g/mol
Exact Mass504.30
IUPAC NameN-[[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-5-yl]methyl]-N-methylacetamide
SMILESCC(=O)N(C)Cc1cccc2c1CCCN2c1n[nH]c2nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)cnc12
InChIInChI=1S/C27H36N8O2/c1-17-24(28)27(16-37-17)9-12-34(13-10-27)22-14-29-23-25(30-22)31-32-26(23)35-11-5-7-20-19(6-4-8-21(20)35)15-33(3)18(2)36/h4,6,8,14,17,24H,5,7,9-13,15-16,28H2,1-3H3,(H,30,31,32)/t17-,24+/m0/s1
InChIKeyRJGHCKPEAJCFPZ-BXKMTCNYSA-N
XLogP2.75
TPSA116.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-5-yl]methyl]-N-methylacetamide?
The IUPAC name of N-[[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-5-yl]methyl]-N-methylacetamide (CID 167366252) is N-[[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-5-yl]methyl]-N-methylacetamide.
What is the SMILES notation for N-[[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-5-yl]methyl]-N-methylacetamide?
The canonical SMILES for N-[[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-5-yl]methyl]-N-methylacetamide is CC(=O)N(C)Cc1cccc2c1CCCN2c1n[nH]c2nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)cnc12.
What is the InChIKey of N-[[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-5-yl]methyl]-N-methylacetamide?
The InChIKey is RJGHCKPEAJCFPZ-BXKMTCNYSA-N. The full InChI is InChI=1S/C27H36N8O2/c1-17-24(28)27(16-37-17)9-12-34(13-10-27)22-14-29-23-25(30-22)31-32-26(23)35-11-5-7-20-19(6-4-8-21(20)35)15-33(3)18(2)36/h4,6,8,14,17,24H,5,7,9-13,15-16,28H2,1-3H3,(H,30,31,32)/t17-,24+/m0/s1.
What are the key properties of N-[[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-5-yl]methyl]-N-methylacetamide?
N-[[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-5-yl]methyl]-N-methylacetamide has a molecular weight of 504.64 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-5-yl]methyl]-N-methylacetamide is sourced from PubChem (CID 167366252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).