9,11-diamino-10-chloro-3-(4-chlorophenyl)imino-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide

C18H14Cl2N6O — CID 132849232

IUPAC9,11-diamino-10-chloro-3-(4-chlorophenyl)imino-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide
SMILESCN1/C(=N\c2ccc(Cl)cc2)c2cc(C(N)=O)nc3c(N)c(Cl)c(N)c1c23
InChIInChI=1S/C18H14Cl2N6O/c1-26-16-11-9(18(26)24-8-4-2-7(19)3-5-8)6-10(17(23)27)25-15(11)13(21)12(20)14(16)22/h2-6H,21-22H2,1H3,(H2,23,27)/b24-18-
InChIKeyXSVCCXRTSZTXCM-MOHJPFBDSA-N
MW401.26 g/mol
LogP3.33
Rot. Bonds2

About 9,11-diamino-10-chloro-3-(4-chlorophenyl)imino-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide

9,11-diamino-10-chloro-3-(4-chlorophenyl)imino-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide (PubChem CID 132849232) has the molecular formula C18H14Cl2N6O and a molecular weight of 401.26 g/mol. Its IUPAC name is 9,11-diamino-10-chloro-3-(4-chlorophenyl)imino-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide.

Molecular Properties

Compound Name9,11-diamino-10-chloro-3-(4-chlorophenyl)imino-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide
PubChem CID132849232
Molecular FormulaC18H14Cl2N6O
Molecular Weight401.26 g/mol
Exact Mass400.06
IUPAC Name9,11-diamino-10-chloro-3-(4-chlorophenyl)imino-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide
SMILESCN1/C(=N\c2ccc(Cl)cc2)c2cc(C(N)=O)nc3c(N)c(Cl)c(N)c1c23
InChIInChI=1S/C18H14Cl2N6O/c1-26-16-11-9(18(26)24-8-4-2-7(19)3-5-8)6-10(17(23)27)25-15(11)13(21)12(20)14(16)22/h2-6H,21-22H2,1H3,(H2,23,27)/b24-18-
InChIKeyXSVCCXRTSZTXCM-MOHJPFBDSA-N
XLogP3.33
TPSA123.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9,11-diamino-10-chloro-3-(4-chlorophenyl)imino-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide?
The IUPAC name of 9,11-diamino-10-chloro-3-(4-chlorophenyl)imino-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide (CID 132849232) is 9,11-diamino-10-chloro-3-(4-chlorophenyl)imino-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide.
What is the SMILES notation for 9,11-diamino-10-chloro-3-(4-chlorophenyl)imino-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide?
The canonical SMILES for 9,11-diamino-10-chloro-3-(4-chlorophenyl)imino-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide is CN1/C(=N\c2ccc(Cl)cc2)c2cc(C(N)=O)nc3c(N)c(Cl)c(N)c1c23.
What is the InChIKey of 9,11-diamino-10-chloro-3-(4-chlorophenyl)imino-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide?
The InChIKey is XSVCCXRTSZTXCM-MOHJPFBDSA-N. The full InChI is InChI=1S/C18H14Cl2N6O/c1-26-16-11-9(18(26)24-8-4-2-7(19)3-5-8)6-10(17(23)27)25-15(11)13(21)12(20)14(16)22/h2-6H,21-22H2,1H3,(H2,23,27)/b24-18-.
What are the key properties of 9,11-diamino-10-chloro-3-(4-chlorophenyl)imino-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide?
9,11-diamino-10-chloro-3-(4-chlorophenyl)imino-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide has a molecular weight of 401.26 g/mol, XLogP of 3.33, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9,11-diamino-10-chloro-3-(4-chlorophenyl)imino-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide is sourced from PubChem (CID 132849232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).