tert-butyl N-[(3S,4S)-8-[3-[(4S)-6-[(E)-methoxyiminomethyl]-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]carbamate

C35H49N9O5 — CID 135388419

IUPACtert-butyl N-[(3S,4S)-8-[3-[(4S)-6-[(E)-methoxyiminomethyl]-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]carbamate
SMILESCO/N=C/c1ccc2c(n1)[C@@H](C)CCN2c1nn(C2CCCCO2)c2nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4NC(=O)OC(C)(C)C)cnc12
InChIInChI=1S/C35H49N9O5/c1-22-12-15-43(25-11-10-24(19-37-46-6)38-28(22)25)32-29-31(44(41-32)27-9-7-8-18-47-27)39-26(20-36-29)42-16-13-35(14-17-42)21-48-23(2)30(35)40-33(45)49-34(3,4)5/h10-11,19-20,22-23,27,30H,7-9,12-18,21H2,1-6H3,(H,40,45)/b37-19+/t22-,23-,27?,30+/m0/s1
InChIKeyBKBDPTPGKIOJNY-WOYGCYTGSA-N
MW675.84 g/mol
LogP5.44
Rot. Bonds6

About tert-butyl N-[(3S,4S)-8-[3-[(4S)-6-[(E)-methoxyiminomethyl]-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]carbamate

tert-butyl N-[(3S,4S)-8-[3-[(4S)-6-[(E)-methoxyiminomethyl]-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]carbamate (PubChem CID 135388419) has the molecular formula C35H49N9O5 and a molecular weight of 675.84 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-8-[3-[(4S)-6-[(E)-methoxyiminomethyl]-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]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-8-[3-[(4S)-6-[(E)-methoxyiminomethyl]-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]carbamate
PubChem CID135388419
Molecular FormulaC35H49N9O5
Molecular Weight675.84 g/mol
Exact Mass675.39
IUPAC Nametert-butyl N-[(3S,4S)-8-[3-[(4S)-6-[(E)-methoxyiminomethyl]-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]carbamate
SMILESCO/N=C/c1ccc2c(n1)[C@@H](C)CCN2c1nn(C2CCCCO2)c2nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4NC(=O)OC(C)(C)C)cnc12
InChIInChI=1S/C35H49N9O5/c1-22-12-15-43(25-11-10-24(19-37-46-6)38-28(22)25)32-29-31(44(41-32)27-9-7-8-18-47-27)39-26(20-36-29)42-16-13-35(14-17-42)21-48-23(2)30(35)40-33(45)49-34(3,4)5/h10-11,19-20,22-23,27,30H,7-9,12-18,21H2,1-6H3,(H,40,45)/b37-19+/t22-,23-,27?,30+/m0/s1
InChIKeyBKBDPTPGKIOJNY-WOYGCYTGSA-N
XLogP5.44
TPSA141.35 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500675.84
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 tert-butyl N-[(3S,4S)-8-[3-[(4S)-6-[(E)-methoxyiminomethyl]-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]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-8-[3-[(4S)-6-[(E)-methoxyiminomethyl]-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]carbamate (CID 135388419) is tert-butyl N-[(3S,4S)-8-[3-[(4S)-6-[(E)-methoxyiminomethyl]-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]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-8-[3-[(4S)-6-[(E)-methoxyiminomethyl]-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]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-8-[3-[(4S)-6-[(E)-methoxyiminomethyl]-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]carbamate is CO/N=C/c1ccc2c(n1)[C@@H](C)CCN2c1nn(C2CCCCO2)c2nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4NC(=O)OC(C)(C)C)cnc12.
What is the InChIKey of tert-butyl N-[(3S,4S)-8-[3-[(4S)-6-[(E)-methoxyiminomethyl]-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]carbamate?
The InChIKey is BKBDPTPGKIOJNY-WOYGCYTGSA-N. The full InChI is InChI=1S/C35H49N9O5/c1-22-12-15-43(25-11-10-24(19-37-46-6)38-28(22)25)32-29-31(44(41-32)27-9-7-8-18-47-27)39-26(20-36-29)42-16-13-35(14-17-42)21-48-23(2)30(35)40-33(45)49-34(3,4)5/h10-11,19-20,22-23,27,30H,7-9,12-18,21H2,1-6H3,(H,40,45)/b37-19+/t22-,23-,27?,30+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-8-[3-[(4S)-6-[(E)-methoxyiminomethyl]-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]carbamate?
tert-butyl N-[(3S,4S)-8-[3-[(4S)-6-[(E)-methoxyiminomethyl]-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]carbamate has a molecular weight of 675.84 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-8-[3-[(4S)-6-[(E)-methoxyiminomethyl]-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]carbamate is sourced from PubChem (CID 135388419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).