tert-butyl N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamate

C33H40N6O6 — CID 71598969

IUPACtert-butyl N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)/N=C(\N)N(C(=O)OC(C)(C)C)c1ccc(C2=CCN(C(=O)/C=C/c3cnc4c(c3)CCC(=O)N4)CC2)cc1
InChIInChI=1S/C33H40N6O6/c1-32(2,3)44-30(42)37-29(34)39(31(43)45-33(4,5)6)25-11-8-22(9-12-25)23-15-17-38(18-16-23)27(41)14-7-21-19-24-10-13-26(40)36-28(24)35-20-21/h7-9,11-12,14-15,19-20H,10,13,16-18H2,1-6H3,(H2,34,37,42)(H,35,36,40)/b14-7+
InChIKeyKYZSYJJEUHWAOG-VGOFMYFVSA-N
MW616.72 g/mol
LogP5.29
Rot. Bonds4

About tert-butyl N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamate

tert-butyl N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamate (PubChem CID 71598969) has the molecular formula C33H40N6O6 and a molecular weight of 616.72 g/mol. Its IUPAC name is tert-butyl N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamate
PubChem CID71598969
Molecular FormulaC33H40N6O6
Molecular Weight616.72 g/mol
Exact Mass616.30
IUPAC Nametert-butyl N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)/N=C(\N)N(C(=O)OC(C)(C)C)c1ccc(C2=CCN(C(=O)/C=C/c3cnc4c(c3)CCC(=O)N4)CC2)cc1
InChIInChI=1S/C33H40N6O6/c1-32(2,3)44-30(42)37-29(34)39(31(43)45-33(4,5)6)25-11-8-22(9-12-25)23-15-17-38(18-16-23)27(41)14-7-21-19-24-10-13-26(40)36-28(24)35-20-21/h7-9,11-12,14-15,19-20H,10,13,16-18H2,1-6H3,(H2,34,37,42)(H,35,36,40)/b14-7+
InChIKeyKYZSYJJEUHWAOG-VGOFMYFVSA-N
XLogP5.29
TPSA156.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.72
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-2-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenoxy]ethanimidamide
CID 71599062
6-[(E)-3-[4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 71599403
6-[(E)-3-oxo-3-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 71261728
4-[[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methoxy]benzonitrile
CID 71599065
3-[1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]benzonitrile
CID 78127767
[1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid
CID 78127681
2-[[3-[1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methyl]isoindole-1,3-dione
CID 78127902
6-[(E)-3-[5-(2,5-dimethylphenyl)-2,3,4,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 71262298
6-[3-(azetidin-1-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 70926898
6-[(E)-3-[5-(2,3-dichlorophenyl)-2,3,4,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 71262394
6-[3-[4-[(2-methoxy-4-methylphenoxy)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 154047960
6-[3-[4-[(2-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 78127976

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamate (CID 71598969) is tert-butyl N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamate is CC(C)(C)OC(=O)/N=C(\N)N(C(=O)OC(C)(C)C)c1ccc(C2=CCN(C(=O)/C=C/c3cnc4c(c3)CCC(=O)N4)CC2)cc1.
What is the InChIKey of tert-butyl N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamate?
The InChIKey is KYZSYJJEUHWAOG-VGOFMYFVSA-N. The full InChI is InChI=1S/C33H40N6O6/c1-32(2,3)44-30(42)37-29(34)39(31(43)45-33(4,5)6)25-11-8-22(9-12-25)23-15-17-38(18-16-23)27(41)14-7-21-19-24-10-13-26(40)36-28(24)35-20-21/h7-9,11-12,14-15,19-20H,10,13,16-18H2,1-6H3,(H2,34,37,42)(H,35,36,40)/b14-7+.
What are the key properties of tert-butyl N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamate?
tert-butyl N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamate has a molecular weight of 616.72 g/mol, XLogP of 5.29, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[4-[1-[(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamate is sourced from PubChem (CID 71598969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).