2-[5-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboximidoyl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]acetic acid

C24H32N8O3 — CID 142484395

IUPAC2-[5-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboximidoyl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]acetic acid
SMILES[H]/N=C(/c1ncc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)nc1N)N1CCCc2nc(CC(=O)O)ccc21
InChIInChI=1S/C24H32N8O3/c1-14-21(25)24(13-35-14)6-9-31(10-7-24)18-12-28-20(22(26)30-18)23(27)32-8-2-3-16-17(32)5-4-15(29-16)11-19(33)34/h4-5,12,14,21,27H,2-3,6-11,13,25H2,1H3,(H2,26,30)(H,33,34)/b27-23-/t14-,21+/m0/s1
InChIKeyLGVYBLDOJOLPSQ-KPXCHSAESA-N
MW480.57 g/mol
LogP1.19
Rot. Bonds4

About 2-[5-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboximidoyl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]acetic acid

2-[5-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboximidoyl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]acetic acid (PubChem CID 142484395) has the molecular formula C24H32N8O3 and a molecular weight of 480.57 g/mol. Its IUPAC name is 2-[5-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboximidoyl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboximidoyl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]acetic acid
PubChem CID142484395
Molecular FormulaC24H32N8O3
Molecular Weight480.57 g/mol
Exact Mass480.26
IUPAC Name2-[5-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboximidoyl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]acetic acid
SMILES[H]/N=C(/c1ncc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)nc1N)N1CCCc2nc(CC(=O)O)ccc21
InChIInChI=1S/C24H32N8O3/c1-14-21(25)24(13-35-14)6-9-31(10-7-24)18-12-28-20(22(26)30-18)23(27)32-8-2-3-16-17(32)5-4-15(29-16)11-19(33)34/h4-5,12,14,21,27H,2-3,6-11,13,25H2,1H3,(H2,26,30)(H,33,34)/b27-23-/t14-,21+/m0/s1
InChIKeyLGVYBLDOJOLPSQ-KPXCHSAESA-N
XLogP1.19
TPSA167.57 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[5-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboximidoyl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]acetic acid with MolForge

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Related Compounds

2-[5-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]acetic acid;hydrochloride
CID 135388867
6-[4-[(1S)-1-aminoethyl]-4-methylpiperidin-1-yl]-3-(3,4-dihydro-2H-1,5-naphthyridine-1-carboximidoyl)pyrazin-2-amine
CID 142484565
(3S,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;butanedioic acid
CID 146454292
(3S)-3-methyl-8-[3-[6-(1H-pyrazol-5-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 142484357
(3S,4S)-8-[6-(3,4-dihydro-2H-quinolin-1-yl)pyrido[2,3-b]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 146485570
methyl 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)pyrazolo[3,4-b]pyrazine-1-carboxylate;hydrochloride
CID 142484380
(3S,4S)-8-[3-[6-(2,5-dihydrofuran-3-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 167366237
(3S,4S)-3-methyl-8-[7-[6-(1,2-oxazol-4-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 159243833
(3S,4S)-3-methyl-8-[7-[6-(1,2,4-oxadiazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 158828843
(3S,4S)-3-methyl-8-[3-[6-(1,3-oxazol-2-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 135388745
(3S,4S)-8-[3-[6-(1-ethylpyrazol-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;hydrochloride
CID 142484390
(3S,4S)-3-methyl-8-[7-[6-(2-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 158044741

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboximidoyl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]acetic acid?
The IUPAC name of 2-[5-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboximidoyl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]acetic acid (CID 142484395) is 2-[5-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboximidoyl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboximidoyl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]acetic acid?
The canonical SMILES for 2-[5-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboximidoyl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]acetic acid is [H]/N=C(/c1ncc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)nc1N)N1CCCc2nc(CC(=O)O)ccc21.
What is the InChIKey of 2-[5-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboximidoyl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]acetic acid?
The InChIKey is LGVYBLDOJOLPSQ-KPXCHSAESA-N. The full InChI is InChI=1S/C24H32N8O3/c1-14-21(25)24(13-35-14)6-9-31(10-7-24)18-12-28-20(22(26)30-18)23(27)32-8-2-3-16-17(32)5-4-15(29-16)11-19(33)34/h4-5,12,14,21,27H,2-3,6-11,13,25H2,1H3,(H2,26,30)(H,33,34)/b27-23-/t14-,21+/m0/s1.
What are the key properties of 2-[5-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboximidoyl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]acetic acid?
2-[5-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboximidoyl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]acetic acid has a molecular weight of 480.57 g/mol, XLogP of 1.19, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboximidoyl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]acetic acid is sourced from PubChem (CID 142484395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).