methyl 2-[[3-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]phenyl]methyl]-1-oxoisoquinoline-7-carboxylate

C30H35N3O6 — CID 67282976

IUPACmethyl 2-[[3-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]phenyl]methyl]-1-oxoisoquinoline-7-carboxylate
SMILESCOC(=O)c1ccc2ccn(Cc3cccc(NC(=O)C4(C)CCN(C(=O)OC(C)(C)C)CC4)c3)c(=O)c2c1
InChIInChI=1S/C30H35N3O6/c1-29(2,3)39-28(37)32-15-12-30(4,13-16-32)27(36)31-23-8-6-7-20(17-23)19-33-14-11-21-9-10-22(26(35)38-5)18-24(21)25(33)34/h6-11,14,17-18H,12-13,15-16,19H2,1-5H3,(H,31,36)
InChIKeyLOXQWRHNGXUKLW-UHFFFAOYSA-N
MW533.63 g/mol
LogP4.81
Rot. Bonds5

About methyl 2-[[3-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]phenyl]methyl]-1-oxoisoquinoline-7-carboxylate

methyl 2-[[3-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]phenyl]methyl]-1-oxoisoquinoline-7-carboxylate (PubChem CID 67282976) has the molecular formula C30H35N3O6 and a molecular weight of 533.63 g/mol. Its IUPAC name is methyl 2-[[3-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]phenyl]methyl]-1-oxoisoquinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[3-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]phenyl]methyl]-1-oxoisoquinoline-7-carboxylate
PubChem CID67282976
Molecular FormulaC30H35N3O6
Molecular Weight533.63 g/mol
Exact Mass533.25
IUPAC Namemethyl 2-[[3-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]phenyl]methyl]-1-oxoisoquinoline-7-carboxylate
SMILESCOC(=O)c1ccc2ccn(Cc3cccc(NC(=O)C4(C)CCN(C(=O)OC(C)(C)C)CC4)c3)c(=O)c2c1
InChIInChI=1S/C30H35N3O6/c1-29(2,3)39-28(37)32-15-12-30(4,13-16-32)27(36)31-23-8-6-7-20(17-23)19-33-14-11-21-9-10-22(26(35)38-5)18-24(21)25(33)34/h6-11,14,17-18H,12-13,15-16,19H2,1-5H3,(H,31,36)
InChIKeyLOXQWRHNGXUKLW-UHFFFAOYSA-N
XLogP4.81
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.63
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]phenyl]methyl]-1-oxoisoquinoline-7-carboxylate?
The IUPAC name of methyl 2-[[3-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]phenyl]methyl]-1-oxoisoquinoline-7-carboxylate (CID 67282976) is methyl 2-[[3-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]phenyl]methyl]-1-oxoisoquinoline-7-carboxylate.
What is the SMILES notation for methyl 2-[[3-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]phenyl]methyl]-1-oxoisoquinoline-7-carboxylate?
The canonical SMILES for methyl 2-[[3-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]phenyl]methyl]-1-oxoisoquinoline-7-carboxylate is COC(=O)c1ccc2ccn(Cc3cccc(NC(=O)C4(C)CCN(C(=O)OC(C)(C)C)CC4)c3)c(=O)c2c1.
What is the InChIKey of methyl 2-[[3-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]phenyl]methyl]-1-oxoisoquinoline-7-carboxylate?
The InChIKey is LOXQWRHNGXUKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O6/c1-29(2,3)39-28(37)32-15-12-30(4,13-16-32)27(36)31-23-8-6-7-20(17-23)19-33-14-11-21-9-10-22(26(35)38-5)18-24(21)25(33)34/h6-11,14,17-18H,12-13,15-16,19H2,1-5H3,(H,31,36).
What are the key properties of methyl 2-[[3-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]phenyl]methyl]-1-oxoisoquinoline-7-carboxylate?
methyl 2-[[3-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]phenyl]methyl]-1-oxoisoquinoline-7-carboxylate has a molecular weight of 533.63 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]phenyl]methyl]-1-oxoisoquinoline-7-carboxylate is sourced from PubChem (CID 67282976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).