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

C23H28N8O3 — CID 167366391

IUPAC(3S,4S)-3-methyl-8-[3-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6c5cccc6[N+](=O)[O-])n[nH]c4n3)CC2)[C@@H]1N
InChIInChI=1S/C23H28N8O3/c1-14-20(24)23(13-34-14)7-10-29(11-8-23)18-12-25-19-21(26-18)27-28-22(19)30-9-3-4-15-16(30)5-2-6-17(15)31(32)33/h2,5-6,12,14,20H,3-4,7-11,13,24H2,1H3,(H,26,27,28)/t14-,20+/m0/s1
InChIKeyARNHRHIMSAYCIY-VBKZILBWSA-N
MW464.53 g/mol
LogP2.68
Rot. Bonds3

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

(3S,4S)-3-methyl-8-[3-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 167366391) has the molecular formula C23H28N8O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is (3S,4S)-3-methyl-8-[3-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(3S,4S)-3-methyl-8-[3-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID167366391
Molecular FormulaC23H28N8O3
Molecular Weight464.53 g/mol
Exact Mass464.23
IUPAC Name(3S,4S)-3-methyl-8-[3-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6c5cccc6[N+](=O)[O-])n[nH]c4n3)CC2)[C@@H]1N
InChIInChI=1S/C23H28N8O3/c1-14-20(24)23(13-34-14)7-10-29(11-8-23)18-12-25-19-21(26-18)27-28-22(19)30-9-3-4-15-16(30)5-2-6-17(15)31(32)33/h2,5-6,12,14,20H,3-4,7-11,13,24H2,1H3,(H,26,27,28)/t14-,20+/m0/s1
InChIKeyARNHRHIMSAYCIY-VBKZILBWSA-N
XLogP2.68
TPSA139.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-methyl-8-[3-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (3S,4S)-3-methyl-8-[3-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 167366391) is (3S,4S)-3-methyl-8-[3-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (3S,4S)-3-methyl-8-[3-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (3S,4S)-3-methyl-8-[3-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine is C[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6c5cccc6[N+](=O)[O-])n[nH]c4n3)CC2)[C@@H]1N.
What is the InChIKey of (3S,4S)-3-methyl-8-[3-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is ARNHRHIMSAYCIY-VBKZILBWSA-N. The full InChI is InChI=1S/C23H28N8O3/c1-14-20(24)23(13-34-14)7-10-29(11-8-23)18-12-25-19-21(26-18)27-28-22(19)30-9-3-4-15-16(30)5-2-6-17(15)31(32)33/h2,5-6,12,14,20H,3-4,7-11,13,24H2,1H3,(H,26,27,28)/t14-,20+/m0/s1.
What are the key properties of (3S,4S)-3-methyl-8-[3-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
(3S,4S)-3-methyl-8-[3-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 464.53 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-methyl-8-[3-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 167366391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).