(5-methyl-2-propan-2-ylphenyl) 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate

C27H28Cl2N2O2 — CID 3252137

IUPAC(5-methyl-2-propan-2-ylphenyl) 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate
SMILESCc1ccc(C(C)C)c(OC(=O)C23CCC(C)(c4nc5cc(Cl)c(Cl)cc5nc42)C3(C)C)c1
InChIInChI=1S/C27H28Cl2N2O2/c1-14(2)16-8-7-15(3)11-21(16)33-24(32)27-10-9-26(6,25(27,4)5)22-23(27)31-20-13-18(29)17(28)12-19(20)30-22/h7-8,11-14H,9-10H2,1-6H3
InChIKeySABZAIGSDJWSNB-UHFFFAOYSA-N
MW483.44 g/mol
LogP7.30
Rot. Bonds3

About (5-methyl-2-propan-2-ylphenyl) 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate

(5-methyl-2-propan-2-ylphenyl) 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate (PubChem CID 3252137) has the molecular formula C27H28Cl2N2O2 and a molecular weight of 483.44 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylphenyl) 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylphenyl) 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate
PubChem CID3252137
Molecular FormulaC27H28Cl2N2O2
Molecular Weight483.44 g/mol
Exact Mass482.15
IUPAC Name(5-methyl-2-propan-2-ylphenyl) 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate
SMILESCc1ccc(C(C)C)c(OC(=O)C23CCC(C)(c4nc5cc(Cl)c(Cl)cc5nc42)C3(C)C)c1
InChIInChI=1S/C27H28Cl2N2O2/c1-14(2)16-8-7-15(3)11-21(16)33-24(32)27-10-9-26(6,25(27,4)5)22-23(27)31-20-13-18(29)17(28)12-19(20)30-22/h7-8,11-14H,9-10H2,1-6H3
InChIKeySABZAIGSDJWSNB-UHFFFAOYSA-N
XLogP7.30
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.44
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (5-methyl-2-propan-2-ylphenyl) 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylphenyl) 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate?
The IUPAC name of (5-methyl-2-propan-2-ylphenyl) 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate (CID 3252137) is (5-methyl-2-propan-2-ylphenyl) 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate.
What is the SMILES notation for (5-methyl-2-propan-2-ylphenyl) 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate?
The canonical SMILES for (5-methyl-2-propan-2-ylphenyl) 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate is Cc1ccc(C(C)C)c(OC(=O)C23CCC(C)(c4nc5cc(Cl)c(Cl)cc5nc42)C3(C)C)c1.
What is the InChIKey of (5-methyl-2-propan-2-ylphenyl) 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate?
The InChIKey is SABZAIGSDJWSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N2O2/c1-14(2)16-8-7-15(3)11-21(16)33-24(32)27-10-9-26(6,25(27,4)5)22-23(27)31-20-13-18(29)17(28)12-19(20)30-22/h7-8,11-14H,9-10H2,1-6H3.
What are the key properties of (5-methyl-2-propan-2-ylphenyl) 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate?
(5-methyl-2-propan-2-ylphenyl) 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate has a molecular weight of 483.44 g/mol, XLogP of 7.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylphenyl) 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate is sourced from PubChem (CID 3252137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).