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

C30H34ClN5O3 — CID 23446109

IUPACN-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-9-oxo-2-(2-piperazin-1-ylethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1cn2c(CCN3CCNCC3)cc3cc(CN4CCOCC4)cc(c1=O)c32
InChIInChI=1S/C30H34ClN5O3/c31-24-3-1-21(2-4-24)18-33-30(38)27-20-36-25(5-8-34-9-6-32-7-10-34)17-23-15-22(16-26(28(23)36)29(27)37)19-35-11-13-39-14-12-35/h1-4,15-17,20,32H,5-14,18-19H2,(H,33,38)
InChIKeyPUPCPTTZMVXION-UHFFFAOYSA-N
MW548.09 g/mol
LogP2.75
Rot. Bonds8

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

N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-9-oxo-2-(2-piperazin-1-ylethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide (PubChem CID 23446109) has the molecular formula C30H34ClN5O3 and a molecular weight of 548.09 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-9-oxo-2-(2-piperazin-1-ylethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-9-oxo-2-(2-piperazin-1-ylethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide
PubChem CID23446109
Molecular FormulaC30H34ClN5O3
Molecular Weight548.09 g/mol
Exact Mass547.24
IUPAC NameN-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-9-oxo-2-(2-piperazin-1-ylethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1cn2c(CCN3CCNCC3)cc3cc(CN4CCOCC4)cc(c1=O)c32
InChIInChI=1S/C30H34ClN5O3/c31-24-3-1-21(2-4-24)18-33-30(38)27-20-36-25(5-8-34-9-6-32-7-10-34)17-23-15-22(16-26(28(23)36)29(27)37)19-35-11-13-39-14-12-35/h1-4,15-17,20,32H,5-14,18-19H2,(H,33,38)
InChIKeyPUPCPTTZMVXION-UHFFFAOYSA-N
XLogP2.75
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.09
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-9-oxo-2-(2-piperazin-1-ylethyl)-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]-6-(morpholin-4-ylmethyl)-9-oxo-2-(2-piperazin-1-ylethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide (CID 23446109) is N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-9-oxo-2-(2-piperazin-1-ylethyl)-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]-6-(morpholin-4-ylmethyl)-9-oxo-2-(2-piperazin-1-ylethyl)-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]-6-(morpholin-4-ylmethyl)-9-oxo-2-(2-piperazin-1-ylethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide is O=C(NCc1ccc(Cl)cc1)c1cn2c(CCN3CCNCC3)cc3cc(CN4CCOCC4)cc(c1=O)c32.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-9-oxo-2-(2-piperazin-1-ylethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide?
The InChIKey is PUPCPTTZMVXION-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN5O3/c31-24-3-1-21(2-4-24)18-33-30(38)27-20-36-25(5-8-34-9-6-32-7-10-34)17-23-15-22(16-26(28(23)36)29(27)37)19-35-11-13-39-14-12-35/h1-4,15-17,20,32H,5-14,18-19H2,(H,33,38).
What are the key properties of N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-9-oxo-2-(2-piperazin-1-ylethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide?
N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-9-oxo-2-(2-piperazin-1-ylethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide has a molecular weight of 548.09 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-9-oxo-2-(2-piperazin-1-ylethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide is sourced from PubChem (CID 23446109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).