N-[(4-chlorophenyl)methyl]-4-(2-hydroxy-2-phenylethyl)-7-(morpholin-4-ylmethyl)-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide

C32H31ClN4O5 — CID 10289925

IUPACN-[(4-chlorophenyl)methyl]-4-(2-hydroxy-2-phenylethyl)-7-(morpholin-4-ylmethyl)-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1cn2c3c(cc(CN4CCOCC4)cc3c1=O)N(CC(O)c1ccccc1)C(=O)C2
InChIInChI=1S/C32H31ClN4O5/c33-24-8-6-21(7-9-24)16-34-32(41)26-18-36-20-29(39)37(19-28(38)23-4-2-1-3-5-23)27-15-22(14-25(30(27)36)31(26)40)17-35-10-12-42-13-11-35/h1-9,14-15,18,28,38H,10-13,16-17,19-20H2,(H,34,41)
InChIKeyXLNRWYTVQZREOZ-UHFFFAOYSA-N
MW587.08 g/mol
LogP3.50
Rot. Bonds8

About N-[(4-chlorophenyl)methyl]-4-(2-hydroxy-2-phenylethyl)-7-(morpholin-4-ylmethyl)-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide

N-[(4-chlorophenyl)methyl]-4-(2-hydroxy-2-phenylethyl)-7-(morpholin-4-ylmethyl)-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide (PubChem CID 10289925) has the molecular formula C32H31ClN4O5 and a molecular weight of 587.08 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4-(2-hydroxy-2-phenylethyl)-7-(morpholin-4-ylmethyl)-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-4-(2-hydroxy-2-phenylethyl)-7-(morpholin-4-ylmethyl)-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
PubChem CID10289925
Molecular FormulaC32H31ClN4O5
Molecular Weight587.08 g/mol
Exact Mass586.20
IUPAC NameN-[(4-chlorophenyl)methyl]-4-(2-hydroxy-2-phenylethyl)-7-(morpholin-4-ylmethyl)-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1cn2c3c(cc(CN4CCOCC4)cc3c1=O)N(CC(O)c1ccccc1)C(=O)C2
InChIInChI=1S/C32H31ClN4O5/c33-24-8-6-21(7-9-24)16-34-32(41)26-18-36-20-29(39)37(19-28(38)23-4-2-1-3-5-23)27-15-22(14-25(30(27)36)31(26)40)17-35-10-12-42-13-11-35/h1-9,14-15,18,28,38H,10-13,16-17,19-20H2,(H,34,41)
InChIKeyXLNRWYTVQZREOZ-UHFFFAOYSA-N
XLogP3.50
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.08
LogP ≤ 53.50
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]-4-(2-hydroxy-2-phenylethyl)-7-(morpholin-4-ylmethyl)-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-4-(2-hydroxy-2-phenylethyl)-7-(morpholin-4-ylmethyl)-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide (CID 10289925) is N-[(4-chlorophenyl)methyl]-4-(2-hydroxy-2-phenylethyl)-7-(morpholin-4-ylmethyl)-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-4-(2-hydroxy-2-phenylethyl)-7-(morpholin-4-ylmethyl)-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-4-(2-hydroxy-2-phenylethyl)-7-(morpholin-4-ylmethyl)-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide is O=C(NCc1ccc(Cl)cc1)c1cn2c3c(cc(CN4CCOCC4)cc3c1=O)N(CC(O)c1ccccc1)C(=O)C2.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-4-(2-hydroxy-2-phenylethyl)-7-(morpholin-4-ylmethyl)-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide?
The InChIKey is XLNRWYTVQZREOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClN4O5/c33-24-8-6-21(7-9-24)16-34-32(41)26-18-36-20-29(39)37(19-28(38)23-4-2-1-3-5-23)27-15-22(14-25(30(27)36)31(26)40)17-35-10-12-42-13-11-35/h1-9,14-15,18,28,38H,10-13,16-17,19-20H2,(H,34,41).
What are the key properties of N-[(4-chlorophenyl)methyl]-4-(2-hydroxy-2-phenylethyl)-7-(morpholin-4-ylmethyl)-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide?
N-[(4-chlorophenyl)methyl]-4-(2-hydroxy-2-phenylethyl)-7-(morpholin-4-ylmethyl)-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide has a molecular weight of 587.08 g/mol, XLogP of 3.50, 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]-4-(2-hydroxy-2-phenylethyl)-7-(morpholin-4-ylmethyl)-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide is sourced from PubChem (CID 10289925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).