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

C30H41N11O4 — CID 135388347

IUPAC[(3S,4S)-8-[3-[6-[(Z)-C-aminocarbonohydrazonoyl]-4-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid
SMILESCC1CCN(c2nn(C3CCCCO3)c3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5NC(=O)O)cnc23)c2ccc(/C(N)=N/N)nc21
InChIInChI=1S/C30H41N11O4/c1-17-8-11-40(20-7-6-19(26(31)37-32)34-23(17)20)28-24-27(41(38-28)22-5-3-4-14-44-22)35-21(15-33-24)39-12-9-30(10-13-39)16-45-18(2)25(30)36-29(42)43/h6-7,15,17-18,22,25,36H,3-5,8-14,16,32H2,1-2H3,(H2,31,37)(H,42,43)/t17?,18-,22?,25+/m0/s1
InChIKeyRFGUSMNVKIDMHD-XBWJGRDHSA-N
MW619.73 g/mol
LogP2.79
Rot. Bonds5

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

[(3S,4S)-8-[3-[6-[(Z)-C-aminocarbonohydrazonoyl]-4-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid (PubChem CID 135388347) has the molecular formula C30H41N11O4 and a molecular weight of 619.73 g/mol. Its IUPAC name is [(3S,4S)-8-[3-[6-[(Z)-C-aminocarbonohydrazonoyl]-4-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid.

Molecular Properties

Compound Name[(3S,4S)-8-[3-[6-[(Z)-C-aminocarbonohydrazonoyl]-4-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid
PubChem CID135388347
Molecular FormulaC30H41N11O4
Molecular Weight619.73 g/mol
Exact Mass619.33
IUPAC Name[(3S,4S)-8-[3-[6-[(Z)-C-aminocarbonohydrazonoyl]-4-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid
SMILESCC1CCN(c2nn(C3CCCCO3)c3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5NC(=O)O)cnc23)c2ccc(/C(N)=N/N)nc21
InChIInChI=1S/C30H41N11O4/c1-17-8-11-40(20-7-6-19(26(31)37-32)34-23(17)20)28-24-27(41(38-28)22-5-3-4-14-44-22)35-21(15-33-24)39-12-9-30(10-13-39)16-45-18(2)25(30)36-29(42)43/h6-7,15,17-18,22,25,36H,3-5,8-14,16,32H2,1-2H3,(H2,31,37)(H,42,43)/t17?,18-,22?,25+/m0/s1
InChIKeyRFGUSMNVKIDMHD-XBWJGRDHSA-N
XLogP2.79
TPSA195.16 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.73
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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)-8-[3-[6-[(Z)-C-aminocarbonohydrazonoyl]-4-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid?
The IUPAC name of [(3S,4S)-8-[3-[6-[(Z)-C-aminocarbonohydrazonoyl]-4-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid (CID 135388347) is [(3S,4S)-8-[3-[6-[(Z)-C-aminocarbonohydrazonoyl]-4-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid.
What is the SMILES notation for [(3S,4S)-8-[3-[6-[(Z)-C-aminocarbonohydrazonoyl]-4-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid?
The canonical SMILES for [(3S,4S)-8-[3-[6-[(Z)-C-aminocarbonohydrazonoyl]-4-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid is CC1CCN(c2nn(C3CCCCO3)c3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5NC(=O)O)cnc23)c2ccc(/C(N)=N/N)nc21.
What is the InChIKey of [(3S,4S)-8-[3-[6-[(Z)-C-aminocarbonohydrazonoyl]-4-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid?
The InChIKey is RFGUSMNVKIDMHD-XBWJGRDHSA-N. The full InChI is InChI=1S/C30H41N11O4/c1-17-8-11-40(20-7-6-19(26(31)37-32)34-23(17)20)28-24-27(41(38-28)22-5-3-4-14-44-22)35-21(15-33-24)39-12-9-30(10-13-39)16-45-18(2)25(30)36-29(42)43/h6-7,15,17-18,22,25,36H,3-5,8-14,16,32H2,1-2H3,(H2,31,37)(H,42,43)/t17?,18-,22?,25+/m0/s1.
What are the key properties of [(3S,4S)-8-[3-[6-[(Z)-C-aminocarbonohydrazonoyl]-4-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid?
[(3S,4S)-8-[3-[6-[(Z)-C-aminocarbonohydrazonoyl]-4-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid has a molecular weight of 619.73 g/mol, XLogP of 2.79, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-8-[3-[6-[(Z)-C-aminocarbonohydrazonoyl]-4-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid is sourced from PubChem (CID 135388347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).