methyl 2-[(6,7-dichloro-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]benzoate

C24H21Cl2N3O3 — CID 18834717

IUPACmethyl 2-[(6,7-dichloro-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C12CCC(c3nc4cc(Cl)c(Cl)cc4nc31)C2(C)C
InChIInChI=1S/C24H21Cl2N3O3/c1-23(2)13-8-9-24(23,22(31)29-16-7-5-4-6-12(16)21(30)32-3)20-19(13)27-17-10-14(25)15(26)11-18(17)28-20/h4-7,10-11,13H,8-9H2,1-3H3,(H,29,31)
InChIKeyKAYSIOJFXVJBCB-UHFFFAOYSA-N
MW470.36 g/mol
LogP5.52
Rot. Bonds3

About methyl 2-[(6,7-dichloro-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]benzoate

methyl 2-[(6,7-dichloro-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]benzoate (PubChem CID 18834717) has the molecular formula C24H21Cl2N3O3 and a molecular weight of 470.36 g/mol. Its IUPAC name is methyl 2-[(6,7-dichloro-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(6,7-dichloro-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]benzoate
PubChem CID18834717
Molecular FormulaC24H21Cl2N3O3
Molecular Weight470.36 g/mol
Exact Mass469.10
IUPAC Namemethyl 2-[(6,7-dichloro-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C12CCC(c3nc4cc(Cl)c(Cl)cc4nc31)C2(C)C
InChIInChI=1S/C24H21Cl2N3O3/c1-23(2)13-8-9-24(23,22(31)29-16-7-5-4-6-12(16)21(30)32-3)20-19(13)27-17-10-14(25)15(26)11-18(17)28-20/h4-7,10-11,13H,8-9H2,1-3H3,(H,29,31)
InChIKeyKAYSIOJFXVJBCB-UHFFFAOYSA-N
XLogP5.52
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.36
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(6,7-dichloro-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]benzoate with MolForge

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Related Compounds

N-(2-chlorophenyl)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 18834563
N-(2,3-dichlorophenyl)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 18834556
6,7-dichloro-15,15-dimethyl-N',N'-diphenyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbohydrazide
CID 18834720
N-(2,4-dimethoxyphenyl)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 18834542
6,7-dichloro-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylic acid
CID 4913342
N-(3-chloro-4-methylphenyl)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 18834517
6,7-dichloro-N'-(4-fluorobenzoyl)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbohydrazide
CID 18834754
N-(4-bromophenyl)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 18834574
N-(4-iodophenyl)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 18834575
(3,5-dimethylphenyl) 6,7-dichloro-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate
CID 18834661
4,5-dicyano-N-(2-fluorophenyl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
CID 18834813
N'-(furan-2-carbonyl)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbohydrazide
CID 18834599

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6,7-dichloro-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]benzoate?
The IUPAC name of methyl 2-[(6,7-dichloro-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]benzoate (CID 18834717) is methyl 2-[(6,7-dichloro-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 2-[(6,7-dichloro-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]benzoate?
The canonical SMILES for methyl 2-[(6,7-dichloro-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]benzoate is COC(=O)c1ccccc1NC(=O)C12CCC(c3nc4cc(Cl)c(Cl)cc4nc31)C2(C)C.
What is the InChIKey of methyl 2-[(6,7-dichloro-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]benzoate?
The InChIKey is KAYSIOJFXVJBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N3O3/c1-23(2)13-8-9-24(23,22(31)29-16-7-5-4-6-12(16)21(30)32-3)20-19(13)27-17-10-14(25)15(26)11-18(17)28-20/h4-7,10-11,13H,8-9H2,1-3H3,(H,29,31).
What are the key properties of methyl 2-[(6,7-dichloro-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]benzoate?
methyl 2-[(6,7-dichloro-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]benzoate has a molecular weight of 470.36 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6,7-dichloro-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]benzoate is sourced from PubChem (CID 18834717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).