N-[(4-chlorophenyl)methyl]-2-[2-(dimethylamino)ethyl]-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide

C28H31ClN4O3 — CID 10142111

IUPACN-[(4-chlorophenyl)methyl]-2-[2-(dimethylamino)ethyl]-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide
SMILESCN(C)CCc1cc2cc(CN3CCOCC3)cc3c(=O)c(C(=O)NCc4ccc(Cl)cc4)cn1c23
InChIInChI=1S/C28H31ClN4O3/c1-31(2)8-7-23-15-21-13-20(17-32-9-11-36-12-10-32)14-24-26(21)33(23)18-25(27(24)34)28(35)30-16-19-3-5-22(29)6-4-19/h3-6,13-15,18H,7-12,16-17H2,1-2H3,(H,30,35)
InChIKeyNNAIABBWKSADLK-UHFFFAOYSA-N
MW507.03 g/mol
LogP3.41
Rot. Bonds8

About N-[(4-chlorophenyl)methyl]-2-[2-(dimethylamino)ethyl]-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide

N-[(4-chlorophenyl)methyl]-2-[2-(dimethylamino)ethyl]-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide (PubChem CID 10142111) has the molecular formula C28H31ClN4O3 and a molecular weight of 507.03 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[2-(dimethylamino)ethyl]-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[2-(dimethylamino)ethyl]-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide
PubChem CID10142111
Molecular FormulaC28H31ClN4O3
Molecular Weight507.03 g/mol
Exact Mass506.21
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[2-(dimethylamino)ethyl]-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide
SMILESCN(C)CCc1cc2cc(CN3CCOCC3)cc3c(=O)c(C(=O)NCc4ccc(Cl)cc4)cn1c23
InChIInChI=1S/C28H31ClN4O3/c1-31(2)8-7-23-15-21-13-20(17-32-9-11-36-12-10-32)14-24-26(21)33(23)18-25(27(24)34)28(35)30-16-19-3-5-22(29)6-4-19/h3-6,13-15,18H,7-12,16-17H2,1-2H3,(H,30,35)
InChIKeyNNAIABBWKSADLK-UHFFFAOYSA-N
XLogP3.41
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.03
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[2-(dimethylamino)ethyl]-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[2-(dimethylamino)ethyl]-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide (CID 10142111) is N-[(4-chlorophenyl)methyl]-2-[2-(dimethylamino)ethyl]-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[2-(dimethylamino)ethyl]-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[2-(dimethylamino)ethyl]-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide is CN(C)CCc1cc2cc(CN3CCOCC3)cc3c(=O)c(C(=O)NCc4ccc(Cl)cc4)cn1c23.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[2-(dimethylamino)ethyl]-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide?
The InChIKey is NNAIABBWKSADLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O3/c1-31(2)8-7-23-15-21-13-20(17-32-9-11-36-12-10-32)14-24-26(21)33(23)18-25(27(24)34)28(35)30-16-19-3-5-22(29)6-4-19/h3-6,13-15,18H,7-12,16-17H2,1-2H3,(H,30,35).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[2-(dimethylamino)ethyl]-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide?
N-[(4-chlorophenyl)methyl]-2-[2-(dimethylamino)ethyl]-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide has a molecular weight of 507.03 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[2-(dimethylamino)ethyl]-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide is sourced from PubChem (CID 10142111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).