tert-butyl N-[4-[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]cyclohexyl]carbamate

C30H39N3O6 — CID 155753248

About tert-butyl N-[4-[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]cyclohexyl]carbamate

tert-butyl N-[4-[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]cyclohexyl]carbamate (PubChem CID 155753248) has the molecular formula C30H39N3O6 and a molecular weight of 537.66 g/mol. Its IUPAC name is tert-butyl N-[4-[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]cyclohexyl]carbamate
• PubChem CID: 155753248
• Molecular Formula: C30H39N3O6
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.28
• IUPAC Name: tert-butyl N-[4-[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]cyclohexyl]carbamate
• SMILES: Cc1cc(C)c(CN2CCc3cc4c(cc3C2=O)OC(C)(C2CCC(NC(=O)OC(C)(C)C)CC2)O4)c(=O)[nH]1
• InChI: InChI=1S/C30H39N3O6/c1-17-13-18(2)31-26(34)23(17)16-33-12-11-19-14-24-25(15-22(19)27(33)35)38-30(6,37-24)20-7-9-21(10-8-20)32-28(36)39-29(3,4)5/h13-15,20-21H,7-12,16H2,1-6H3,(H,31,34)(H,32,36)
• InChIKey: SCZLSEYSFPVLSN-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 109.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[4-[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]cyclohexyl]carbamate (CID 155753248) is tert-butyl N-[4-[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]cyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]cyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]cyclohexyl]carbamate is Cc1cc(C)c(CN2CCc3cc4c(cc3C2=O)OC(C)(C2CCC(NC(=O)OC(C)(C)C)CC2)O4)c(=O)[nH]1.

What is the InChIKey of tert-butyl N-[4-[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]cyclohexyl]carbamate?

The InChIKey is SCZLSEYSFPVLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O6/c1-17-13-18(2)31-26(34)23(17)16-33-12-11-19-14-24-25(15-22(19)27(33)35)38-30(6,37-24)20-7-9-21(10-8-20)32-28(36)39-29(3,4)5/h13-15,20-21H,7-12,16H2,1-6H3,(H,31,34)(H,32,36).

What are the key properties of tert-butyl N-[4-[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]cyclohexyl]carbamate?

tert-butyl N-[4-[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]cyclohexyl]carbamate has a molecular weight of 537.66 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]cyclohexyl]carbamate is sourced from PubChem (CID 155753248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).