tert-butyl N-[3-[2,6-dimethyl-4-(5-methyl-2-pyridinyl)phenyl]-2,4-dioxospiro[5.5]undecan-9-yl]carbamate

C30H38N2O4 — CID 155592172

IUPACtert-butyl N-[3-[2,6-dimethyl-4-(5-methyl-2-pyridinyl)phenyl]-2,4-dioxospiro[5.5]undecan-9-yl]carbamate
SMILESCc1ccc(-c2cc(C)c(C3C(=O)CC4(CCC(NC(=O)OC(C)(C)C)CC4)CC3=O)c(C)c2)nc1
InChIInChI=1S/C30H38N2O4/c1-18-7-8-23(31-17-18)21-13-19(2)26(20(3)14-21)27-24(33)15-30(16-25(27)34)11-9-22(10-12-30)32-28(35)36-29(4,5)6/h7-8,13-14,17,22,27H,9-12,15-16H2,1-6H3,(H,32,35)
InChIKeyNPQHBPZXYSLUSB-UHFFFAOYSA-N
MW490.64 g/mol
LogP6.14
Rot. Bonds3

About tert-butyl N-[3-[2,6-dimethyl-4-(5-methyl-2-pyridinyl)phenyl]-2,4-dioxospiro[5.5]undecan-9-yl]carbamate

tert-butyl N-[3-[2,6-dimethyl-4-(5-methyl-2-pyridinyl)phenyl]-2,4-dioxospiro[5.5]undecan-9-yl]carbamate (PubChem CID 155592172) has the molecular formula C30H38N2O4 and a molecular weight of 490.64 g/mol. Its IUPAC name is tert-butyl N-[3-[2,6-dimethyl-4-(5-methyl-2-pyridinyl)phenyl]-2,4-dioxospiro[5.5]undecan-9-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2,6-dimethyl-4-(5-methyl-2-pyridinyl)phenyl]-2,4-dioxospiro[5.5]undecan-9-yl]carbamate
PubChem CID155592172
Molecular FormulaC30H38N2O4
Molecular Weight490.64 g/mol
Exact Mass490.28
IUPAC Nametert-butyl N-[3-[2,6-dimethyl-4-(5-methyl-2-pyridinyl)phenyl]-2,4-dioxospiro[5.5]undecan-9-yl]carbamate
SMILESCc1ccc(-c2cc(C)c(C3C(=O)CC4(CCC(NC(=O)OC(C)(C)C)CC4)CC3=O)c(C)c2)nc1
InChIInChI=1S/C30H38N2O4/c1-18-7-8-23(31-17-18)21-13-19(2)26(20(3)14-21)27-24(33)15-30(16-25(27)34)11-9-22(10-12-30)32-28(35)36-29(4,5)6/h7-8,13-14,17,22,27H,9-12,15-16H2,1-6H3,(H,32,35)
InChIKeyNPQHBPZXYSLUSB-UHFFFAOYSA-N
XLogP6.14
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.64
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2,6-dimethyl-4-(5-methyl-2-pyridinyl)phenyl]-2,4-dioxospiro[5.5]undecan-9-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[2,6-dimethyl-4-(5-methyl-2-pyridinyl)phenyl]-2,4-dioxospiro[5.5]undecan-9-yl]carbamate (CID 155592172) is tert-butyl N-[3-[2,6-dimethyl-4-(5-methyl-2-pyridinyl)phenyl]-2,4-dioxospiro[5.5]undecan-9-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2,6-dimethyl-4-(5-methyl-2-pyridinyl)phenyl]-2,4-dioxospiro[5.5]undecan-9-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2,6-dimethyl-4-(5-methyl-2-pyridinyl)phenyl]-2,4-dioxospiro[5.5]undecan-9-yl]carbamate is Cc1ccc(-c2cc(C)c(C3C(=O)CC4(CCC(NC(=O)OC(C)(C)C)CC4)CC3=O)c(C)c2)nc1.
What is the InChIKey of tert-butyl N-[3-[2,6-dimethyl-4-(5-methyl-2-pyridinyl)phenyl]-2,4-dioxospiro[5.5]undecan-9-yl]carbamate?
The InChIKey is NPQHBPZXYSLUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O4/c1-18-7-8-23(31-17-18)21-13-19(2)26(20(3)14-21)27-24(33)15-30(16-25(27)34)11-9-22(10-12-30)32-28(35)36-29(4,5)6/h7-8,13-14,17,22,27H,9-12,15-16H2,1-6H3,(H,32,35).
What are the key properties of tert-butyl N-[3-[2,6-dimethyl-4-(5-methyl-2-pyridinyl)phenyl]-2,4-dioxospiro[5.5]undecan-9-yl]carbamate?
tert-butyl N-[3-[2,6-dimethyl-4-(5-methyl-2-pyridinyl)phenyl]-2,4-dioxospiro[5.5]undecan-9-yl]carbamate has a molecular weight of 490.64 g/mol, XLogP of 6.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2,6-dimethyl-4-(5-methyl-2-pyridinyl)phenyl]-2,4-dioxospiro[5.5]undecan-9-yl]carbamate is sourced from PubChem (CID 155592172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).