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

C29H33ClN4O5 — CID 10144041

IUPAC2-[[bis(2-hydroxyethyl)amino]methyl]-N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1cn2c(CN(CCO)CCO)cc3cc(CN4CCOCC4)cc(c1=O)c32
InChIInChI=1S/C29H33ClN4O5/c30-23-3-1-20(2-4-23)16-31-29(38)26-19-34-24(18-32(5-9-35)6-10-36)15-22-13-21(14-25(27(22)34)28(26)37)17-33-7-11-39-12-8-33/h1-4,13-15,19,35-36H,5-12,16-18H2,(H,31,38)
InChIKeyKHALOZINNLXUNY-UHFFFAOYSA-N
MW553.06 g/mol
LogP2.09
Rot. Bonds11

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

2-[[bis(2-hydroxyethyl)amino]methyl]-N-[(4-chlorophenyl)methyl]-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 10144041) has the molecular formula C29H33ClN4O5 and a molecular weight of 553.06 g/mol. Its IUPAC name is 2-[[bis(2-hydroxyethyl)amino]methyl]-N-[(4-chlorophenyl)methyl]-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 Name2-[[bis(2-hydroxyethyl)amino]methyl]-N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide
PubChem CID10144041
Molecular FormulaC29H33ClN4O5
Molecular Weight553.06 g/mol
Exact Mass552.21
IUPAC Name2-[[bis(2-hydroxyethyl)amino]methyl]-N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1cn2c(CN(CCO)CCO)cc3cc(CN4CCOCC4)cc(c1=O)c32
InChIInChI=1S/C29H33ClN4O5/c30-23-3-1-20(2-4-23)16-31-29(38)26-19-34-24(18-32(5-9-35)6-10-36)15-22-13-21(14-25(27(22)34)28(26)37)17-33-7-11-39-12-8-33/h1-4,13-15,19,35-36H,5-12,16-18H2,(H,31,38)
InChIKeyKHALOZINNLXUNY-UHFFFAOYSA-N
XLogP2.09
TPSA106.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.06
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[bis(2-hydroxyethyl)amino]methyl]-N-[(4-chlorophenyl)methyl]-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 2-[[bis(2-hydroxyethyl)amino]methyl]-N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide (CID 10144041) is 2-[[bis(2-hydroxyethyl)amino]methyl]-N-[(4-chlorophenyl)methyl]-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 2-[[bis(2-hydroxyethyl)amino]methyl]-N-[(4-chlorophenyl)methyl]-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 2-[[bis(2-hydroxyethyl)amino]methyl]-N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide is O=C(NCc1ccc(Cl)cc1)c1cn2c(CN(CCO)CCO)cc3cc(CN4CCOCC4)cc(c1=O)c32.
What is the InChIKey of 2-[[bis(2-hydroxyethyl)amino]methyl]-N-[(4-chlorophenyl)methyl]-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 KHALOZINNLXUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O5/c30-23-3-1-20(2-4-23)16-31-29(38)26-19-34-24(18-32(5-9-35)6-10-36)15-22-13-21(14-25(27(22)34)28(26)37)17-33-7-11-39-12-8-33/h1-4,13-15,19,35-36H,5-12,16-18H2,(H,31,38).
What are the key properties of 2-[[bis(2-hydroxyethyl)amino]methyl]-N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide?
2-[[bis(2-hydroxyethyl)amino]methyl]-N-[(4-chlorophenyl)methyl]-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 553.06 g/mol, XLogP of 2.09, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bis(2-hydroxyethyl)amino]methyl]-N-[(4-chlorophenyl)methyl]-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 10144041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).