(2,4,6-trimethylcyclohexyl) 3-[4-[2-cyanoethyl(2-isocyanoethyl)amino]-2-methylphenyl]-2'-(2-ethylhexanoylamino)-4',6-dioxo-7'-phenylspiro[1,3-oxazinane-2,6'-pyrrolo[1,2-a]pyrimidine]-8'-carboxylate

C47H57N7O6 — CID 22090057

IUPAC(2,4,6-trimethylcyclohexyl) 3-[4-[2-cyanoethyl(2-isocyanoethyl)amino]-2-methylphenyl]-2'-(2-ethylhexanoylamino)-4',6-dioxo-7'-phenylspiro[1,3-oxazinane-2,6'-pyrrolo[1,2-a]pyrimidine]-8'-carboxylate
SMILES[C-]#[N+]CCN(CCC#N)c1ccc(N2CCC(=O)OC23C(c2ccccc2)=C(C(=O)OC2C(C)CC(C)CC2C)c2nc(NC(=O)C(CC)CCCC)cc(=O)n23)c(C)c1
InChIInChI=1S/C47H57N7O6/c1-8-10-15-34(9-2)45(57)51-38-29-39(55)54-44(50-38)41(46(58)59-43-32(5)26-30(3)27-33(43)6)42(35-16-12-11-13-17-35)47(54)53(24-20-40(56)60-47)37-19-18-36(28-31(37)4)52(23-14-21-48)25-22-49-7/h11-13,16-19,28-30,32-34,43H,8-10,14-15,20,22-27H2,1-6H3,(H,51,57)
InChIKeyQCFZEKUQAVLKOG-UHFFFAOYSA-N
MW816.02 g/mol
LogP7.95
Rot. Bonds15

About (2,4,6-trimethylcyclohexyl) 3-[4-[2-cyanoethyl(2-isocyanoethyl)amino]-2-methylphenyl]-2'-(2-ethylhexanoylamino)-4',6-dioxo-7'-phenylspiro[1,3-oxazinane-2,6'-pyrrolo[1,2-a]pyrimidine]-8'-carboxylate

(2,4,6-trimethylcyclohexyl) 3-[4-[2-cyanoethyl(2-isocyanoethyl)amino]-2-methylphenyl]-2'-(2-ethylhexanoylamino)-4',6-dioxo-7'-phenylspiro[1,3-oxazinane-2,6'-pyrrolo[1,2-a]pyrimidine]-8'-carboxylate (PubChem CID 22090057) has the molecular formula C47H57N7O6 and a molecular weight of 816.02 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 3-[4-[2-cyanoethyl(2-isocyanoethyl)amino]-2-methylphenyl]-2'-(2-ethylhexanoylamino)-4',6-dioxo-7'-phenylspiro[1,3-oxazinane-2,6'-pyrrolo[1,2-a]pyrimidine]-8'-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 3-[4-[2-cyanoethyl(2-isocyanoethyl)amino]-2-methylphenyl]-2'-(2-ethylhexanoylamino)-4',6-dioxo-7'-phenylspiro[1,3-oxazinane-2,6'-pyrrolo[1,2-a]pyrimidine]-8'-carboxylate
PubChem CID22090057
Molecular FormulaC47H57N7O6
Molecular Weight816.02 g/mol
Exact Mass815.44
IUPAC Name(2,4,6-trimethylcyclohexyl) 3-[4-[2-cyanoethyl(2-isocyanoethyl)amino]-2-methylphenyl]-2'-(2-ethylhexanoylamino)-4',6-dioxo-7'-phenylspiro[1,3-oxazinane-2,6'-pyrrolo[1,2-a]pyrimidine]-8'-carboxylate
SMILES[C-]#[N+]CCN(CCC#N)c1ccc(N2CCC(=O)OC23C(c2ccccc2)=C(C(=O)OC2C(C)CC(C)CC2C)c2nc(NC(=O)C(CC)CCCC)cc(=O)n23)c(C)c1
InChIInChI=1S/C47H57N7O6/c1-8-10-15-34(9-2)45(57)51-38-29-39(55)54-44(50-38)41(46(58)59-43-32(5)26-30(3)27-33(43)6)42(35-16-12-11-13-17-35)47(54)53(24-20-40(56)60-47)37-19-18-36(28-31(37)4)52(23-14-21-48)25-22-49-7/h11-13,16-19,28-30,32-34,43H,8-10,14-15,20,22-27H2,1-6H3,(H,51,57)
InChIKeyQCFZEKUQAVLKOG-UHFFFAOYSA-N
XLogP7.95
TPSA151.22 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.02
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (2,4,6-trimethylcyclohexyl) 3-[4-[2-cyanoethyl(2-isocyanoethyl)amino]-2-methylphenyl]-2'-(2-ethylhexanoylamino)-4',6-dioxo-7'-phenylspiro[1,3-oxazinane-2,6'-pyrrolo[1,2-a]pyrimidine]-8'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 3-[4-[2-cyanoethyl(2-isocyanoethyl)amino]-2-methylphenyl]-2'-(2-ethylhexanoylamino)-4',6-dioxo-7'-phenylspiro[1,3-oxazinane-2,6'-pyrrolo[1,2-a]pyrimidine]-8'-carboxylate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 3-[4-[2-cyanoethyl(2-isocyanoethyl)amino]-2-methylphenyl]-2'-(2-ethylhexanoylamino)-4',6-dioxo-7'-phenylspiro[1,3-oxazinane-2,6'-pyrrolo[1,2-a]pyrimidine]-8'-carboxylate (CID 22090057) is (2,4,6-trimethylcyclohexyl) 3-[4-[2-cyanoethyl(2-isocyanoethyl)amino]-2-methylphenyl]-2'-(2-ethylhexanoylamino)-4',6-dioxo-7'-phenylspiro[1,3-oxazinane-2,6'-pyrrolo[1,2-a]pyrimidine]-8'-carboxylate.
What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 3-[4-[2-cyanoethyl(2-isocyanoethyl)amino]-2-methylphenyl]-2'-(2-ethylhexanoylamino)-4',6-dioxo-7'-phenylspiro[1,3-oxazinane-2,6'-pyrrolo[1,2-a]pyrimidine]-8'-carboxylate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 3-[4-[2-cyanoethyl(2-isocyanoethyl)amino]-2-methylphenyl]-2'-(2-ethylhexanoylamino)-4',6-dioxo-7'-phenylspiro[1,3-oxazinane-2,6'-pyrrolo[1,2-a]pyrimidine]-8'-carboxylate is [C-]#[N+]CCN(CCC#N)c1ccc(N2CCC(=O)OC23C(c2ccccc2)=C(C(=O)OC2C(C)CC(C)CC2C)c2nc(NC(=O)C(CC)CCCC)cc(=O)n23)c(C)c1.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 3-[4-[2-cyanoethyl(2-isocyanoethyl)amino]-2-methylphenyl]-2'-(2-ethylhexanoylamino)-4',6-dioxo-7'-phenylspiro[1,3-oxazinane-2,6'-pyrrolo[1,2-a]pyrimidine]-8'-carboxylate?
The InChIKey is QCFZEKUQAVLKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H57N7O6/c1-8-10-15-34(9-2)45(57)51-38-29-39(55)54-44(50-38)41(46(58)59-43-32(5)26-30(3)27-33(43)6)42(35-16-12-11-13-17-35)47(54)53(24-20-40(56)60-47)37-19-18-36(28-31(37)4)52(23-14-21-48)25-22-49-7/h11-13,16-19,28-30,32-34,43H,8-10,14-15,20,22-27H2,1-6H3,(H,51,57).
What are the key properties of (2,4,6-trimethylcyclohexyl) 3-[4-[2-cyanoethyl(2-isocyanoethyl)amino]-2-methylphenyl]-2'-(2-ethylhexanoylamino)-4',6-dioxo-7'-phenylspiro[1,3-oxazinane-2,6'-pyrrolo[1,2-a]pyrimidine]-8'-carboxylate?
(2,4,6-trimethylcyclohexyl) 3-[4-[2-cyanoethyl(2-isocyanoethyl)amino]-2-methylphenyl]-2'-(2-ethylhexanoylamino)-4',6-dioxo-7'-phenylspiro[1,3-oxazinane-2,6'-pyrrolo[1,2-a]pyrimidine]-8'-carboxylate has a molecular weight of 816.02 g/mol, XLogP of 7.95, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 3-[4-[2-cyanoethyl(2-isocyanoethyl)amino]-2-methylphenyl]-2'-(2-ethylhexanoylamino)-4',6-dioxo-7'-phenylspiro[1,3-oxazinane-2,6'-pyrrolo[1,2-a]pyrimidine]-8'-carboxylate is sourced from PubChem (CID 22090057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).