tert-butyl N-[[4-[5-carbamoyl-3-(1-methyl-2H-pyridin-3-yl)-6-oxopyridazin-1-yl]-1-(3-methylphenyl)cyclohexyl]methyl]carbamate

C30H39N5O4 — CID 143705930

IUPACtert-butyl N-[[4-[5-carbamoyl-3-(1-methyl-2H-pyridin-3-yl)-6-oxopyridazin-1-yl]-1-(3-methylphenyl)cyclohexyl]methyl]carbamate
SMILESCc1cccc(C2(CNC(=O)OC(C)(C)C)CCC(n3nc(C4=CC=CN(C)C4)cc(C(N)=O)c3=O)CC2)c1
InChIInChI=1S/C30H39N5O4/c1-20-8-6-10-22(16-20)30(19-32-28(38)39-29(2,3)4)13-11-23(12-14-30)35-27(37)24(26(31)36)17-25(33-35)21-9-7-15-34(5)18-21/h6-10,15-17,23H,11-14,18-19H2,1-5H3,(H2,31,36)(H,32,38)
InChIKeyRXKZMMIKPPRKEA-UHFFFAOYSA-N
MW533.67 g/mol
LogP4.07
Rot. Bonds6

About tert-butyl N-[[4-[5-carbamoyl-3-(1-methyl-2H-pyridin-3-yl)-6-oxopyridazin-1-yl]-1-(3-methylphenyl)cyclohexyl]methyl]carbamate

tert-butyl N-[[4-[5-carbamoyl-3-(1-methyl-2H-pyridin-3-yl)-6-oxopyridazin-1-yl]-1-(3-methylphenyl)cyclohexyl]methyl]carbamate (PubChem CID 143705930) has the molecular formula C30H39N5O4 and a molecular weight of 533.67 g/mol. Its IUPAC name is tert-butyl N-[[4-[5-carbamoyl-3-(1-methyl-2H-pyridin-3-yl)-6-oxopyridazin-1-yl]-1-(3-methylphenyl)cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[5-carbamoyl-3-(1-methyl-2H-pyridin-3-yl)-6-oxopyridazin-1-yl]-1-(3-methylphenyl)cyclohexyl]methyl]carbamate
PubChem CID143705930
Molecular FormulaC30H39N5O4
Molecular Weight533.67 g/mol
Exact Mass533.30
IUPAC Nametert-butyl N-[[4-[5-carbamoyl-3-(1-methyl-2H-pyridin-3-yl)-6-oxopyridazin-1-yl]-1-(3-methylphenyl)cyclohexyl]methyl]carbamate
SMILESCc1cccc(C2(CNC(=O)OC(C)(C)C)CCC(n3nc(C4=CC=CN(C)C4)cc(C(N)=O)c3=O)CC2)c1
InChIInChI=1S/C30H39N5O4/c1-20-8-6-10-22(16-20)30(19-32-28(38)39-29(2,3)4)13-11-23(12-14-30)35-27(37)24(26(31)36)17-25(33-35)21-9-7-15-34(5)18-21/h6-10,15-17,23H,11-14,18-19H2,1-5H3,(H2,31,36)(H,32,38)
InChIKeyRXKZMMIKPPRKEA-UHFFFAOYSA-N
XLogP4.07
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.67
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[5-carbamoyl-3-(1-methyl-2H-pyridin-3-yl)-6-oxopyridazin-1-yl]-1-(3-methylphenyl)cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[5-carbamoyl-3-(1-methyl-2H-pyridin-3-yl)-6-oxopyridazin-1-yl]-1-(3-methylphenyl)cyclohexyl]methyl]carbamate (CID 143705930) is tert-butyl N-[[4-[5-carbamoyl-3-(1-methyl-2H-pyridin-3-yl)-6-oxopyridazin-1-yl]-1-(3-methylphenyl)cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[5-carbamoyl-3-(1-methyl-2H-pyridin-3-yl)-6-oxopyridazin-1-yl]-1-(3-methylphenyl)cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[5-carbamoyl-3-(1-methyl-2H-pyridin-3-yl)-6-oxopyridazin-1-yl]-1-(3-methylphenyl)cyclohexyl]methyl]carbamate is Cc1cccc(C2(CNC(=O)OC(C)(C)C)CCC(n3nc(C4=CC=CN(C)C4)cc(C(N)=O)c3=O)CC2)c1.
What is the InChIKey of tert-butyl N-[[4-[5-carbamoyl-3-(1-methyl-2H-pyridin-3-yl)-6-oxopyridazin-1-yl]-1-(3-methylphenyl)cyclohexyl]methyl]carbamate?
The InChIKey is RXKZMMIKPPRKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O4/c1-20-8-6-10-22(16-20)30(19-32-28(38)39-29(2,3)4)13-11-23(12-14-30)35-27(37)24(26(31)36)17-25(33-35)21-9-7-15-34(5)18-21/h6-10,15-17,23H,11-14,18-19H2,1-5H3,(H2,31,36)(H,32,38).
What are the key properties of tert-butyl N-[[4-[5-carbamoyl-3-(1-methyl-2H-pyridin-3-yl)-6-oxopyridazin-1-yl]-1-(3-methylphenyl)cyclohexyl]methyl]carbamate?
tert-butyl N-[[4-[5-carbamoyl-3-(1-methyl-2H-pyridin-3-yl)-6-oxopyridazin-1-yl]-1-(3-methylphenyl)cyclohexyl]methyl]carbamate has a molecular weight of 533.67 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[5-carbamoyl-3-(1-methyl-2H-pyridin-3-yl)-6-oxopyridazin-1-yl]-1-(3-methylphenyl)cyclohexyl]methyl]carbamate is sourced from PubChem (CID 143705930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).