N-[(4-chlorophenyl)methyl]-2-(3-hydroxypropyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-11-carboxamide

C27H28ClN3O4 — CID 91491691

About N-[(4-chlorophenyl)methyl]-2-(3-hydroxypropyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-11-carboxamide

N-[(4-chlorophenyl)methyl]-2-(3-hydroxypropyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-11-carboxamide (PubChem CID 91491691) has the molecular formula C27H28ClN3O4 and a molecular weight of 493.99 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-(3-hydroxypropyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-11-carboxamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-2-(3-hydroxypropyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-11-carboxamide
• PubChem CID: 91491691
• Molecular Formula: C27H28ClN3O4
• Molecular Weight: 493.99 g/mol
• Exact Mass: 493.18
• IUPAC Name: N-[(4-chlorophenyl)methyl]-2-(3-hydroxypropyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-11-carboxamide
• SMILES: O=C(NCc1ccc(Cl)cc1)c1cc(=O)c2cc(CN3CCOCC3)cc3cc(CCCO)n1c32
• InChI: InChI=1S/C27H28ClN3O4/c28-21-5-3-18(4-6-21)16-29-27(34)24-15-25(33)23-13-19(17-30-7-10-35-11-8-30)12-20-14-22(2-1-9-32)31(24)26(20)23/h3-6,12-15,32H,1-2,7-11,16-17H2,(H,29,34)
• InChIKey: HLUSMKMWUFUIKA-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 83.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.99
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-(3-hydroxypropyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-11-carboxamide?

The IUPAC name of N-[(4-chlorophenyl)methyl]-2-(3-hydroxypropyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-11-carboxamide (CID 91491691) is N-[(4-chlorophenyl)methyl]-2-(3-hydroxypropyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-11-carboxamide.

What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-(3-hydroxypropyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-11-carboxamide?

The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-(3-hydroxypropyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-11-carboxamide is O=C(NCc1ccc(Cl)cc1)c1cc(=O)c2cc(CN3CCOCC3)cc3cc(CCCO)n1c32.

What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-(3-hydroxypropyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-11-carboxamide?

The InChIKey is HLUSMKMWUFUIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O4/c28-21-5-3-18(4-6-21)16-29-27(34)24-15-25(33)23-13-19(17-30-7-10-35-11-8-30)12-20-14-22(2-1-9-32)31(24)26(20)23/h3-6,12-15,32H,1-2,7-11,16-17H2,(H,29,34).

What are the key properties of N-[(4-chlorophenyl)methyl]-2-(3-hydroxypropyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-11-carboxamide?

N-[(4-chlorophenyl)methyl]-2-(3-hydroxypropyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-11-carboxamide has a molecular weight of 493.99 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-2-(3-hydroxypropyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-11-carboxamide is sourced from PubChem (CID 91491691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).