N-[(4-chlorophenyl)methyl]-2-[3-(2-hydroxyethyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]acetamide

C27H28ClN3O4 — CID 139979515

IUPACN-[(4-chlorophenyl)methyl]-2-[3-(2-hydroxyethyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]acetamide
SMILESO=C(Cc1cn2cc(CCO)c3cc(CN4CCOCC4)cc(c1=O)c32)NCc1ccc(Cl)cc1
InChIInChI=1S/C27H28ClN3O4/c28-22-3-1-18(2-4-22)14-29-25(33)13-21-17-31-16-20(5-8-32)23-11-19(12-24(26(23)31)27(21)34)15-30-6-9-35-10-7-30/h1-4,11-12,16-17,32H,5-10,13-15H2,(H,29,33)
InChIKeyWVGAKGQKNFPJFT-UHFFFAOYSA-N
MW493.99 g/mol
LogP2.77
Rot. Bonds8

About N-[(4-chlorophenyl)methyl]-2-[3-(2-hydroxyethyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]acetamide

N-[(4-chlorophenyl)methyl]-2-[3-(2-hydroxyethyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]acetamide (PubChem CID 139979515) has the molecular formula C27H28ClN3O4 and a molecular weight of 493.99 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[3-(2-hydroxyethyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[3-(2-hydroxyethyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]acetamide
PubChem CID139979515
Molecular FormulaC27H28ClN3O4
Molecular Weight493.99 g/mol
Exact Mass493.18
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[3-(2-hydroxyethyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]acetamide
SMILESO=C(Cc1cn2cc(CCO)c3cc(CN4CCOCC4)cc(c1=O)c32)NCc1ccc(Cl)cc1
InChIInChI=1S/C27H28ClN3O4/c28-22-3-1-18(2-4-22)14-29-25(33)13-21-17-31-16-20(5-8-32)23-11-19(12-24(26(23)31)27(21)34)15-30-6-9-35-10-7-30/h1-4,11-12,16-17,32H,5-10,13-15H2,(H,29,33)
InChIKeyWVGAKGQKNFPJFT-UHFFFAOYSA-N
XLogP2.77
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.99
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-[3-(imidazol-1-ylmethyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]acetamide
CID 139979560
N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-9-oxo-3-(2-piperazin-1-ylethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide
CID 10119971
2-[2-[[bis(2-hydroxyethyl)amino]methyl]-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]-N-[(4-chlorophenyl)methyl]acetamide
CID 139979512
N-[(4-chlorophenyl)methyl]-2-[2-(methoxymethyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]acetamide
CID 139979518
N-[(4-chlorophenyl)methyl]-2-[2-[2-(4-methylpiperazin-1-yl)ethyl]-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]acetamide
CID 139979500
N-[(4-chlorophenyl)methyl]-2,6-bis(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide
CID 46887489
N-[(4-chlorophenyl)methyl]-7-(morpholin-4-ylmethyl)-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-3-carboxamide
CID 10183521
2-[10-[(4-chlorophenyl)methylcarbamoyl]-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-2-yl]acetic acid
CID 171342021
N-[(4-chlorophenyl)methyl]-2-(1,3-dihydroxypropan-2-yl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide
CID 10279169
N-[(4-chlorophenyl)methyl]-2-[2-[(1,1-dioxo-1,4-thiazinan-2-yl)methyl]-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]acetamide
CID 139979545
N-[(4-chlorophenyl)methyl]-8-(5-hydroxypent-1-ynyl)-1-methyl-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide
CID 5278415
N-[(4-chlorophenyl)methyl]-3,7-bis(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
CID 10120156

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[3-(2-hydroxyethyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[3-(2-hydroxyethyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]acetamide (CID 139979515) is N-[(4-chlorophenyl)methyl]-2-[3-(2-hydroxyethyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[3-(2-hydroxyethyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[3-(2-hydroxyethyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]acetamide is O=C(Cc1cn2cc(CCO)c3cc(CN4CCOCC4)cc(c1=O)c32)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[3-(2-hydroxyethyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]acetamide?
The InChIKey is WVGAKGQKNFPJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O4/c28-22-3-1-18(2-4-22)14-29-25(33)13-21-17-31-16-20(5-8-32)23-11-19(12-24(26(23)31)27(21)34)15-30-6-9-35-10-7-30/h1-4,11-12,16-17,32H,5-10,13-15H2,(H,29,33).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[3-(2-hydroxyethyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]acetamide?
N-[(4-chlorophenyl)methyl]-2-[3-(2-hydroxyethyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]acetamide has a molecular weight of 493.99 g/mol, XLogP of 2.77, 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-(2-hydroxyethyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]acetamide is sourced from PubChem (CID 139979515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).