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

C28H30ClN3O6 — CID 46887399

IUPACN-[(4-chlorophenyl)methyl]-2-(2,3-dihydroxypropoxymethyl)-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(COCC(O)CO)cc3cc(CN4CCOCC4)cc(c1=O)c32
InChIInChI=1S/C28H30ClN3O6/c29-21-3-1-18(2-4-21)12-30-28(36)25-14-32-22(16-38-17-23(34)15-33)11-20-9-19(10-24(26(20)32)27(25)35)13-31-5-7-37-8-6-31/h1-4,9-11,14,23,33-34H,5-8,12-13,15-17H2,(H,30,36)
InChIKeyGCDHYSIBBBIGEP-UHFFFAOYSA-N
MW540.02 g/mol
LogP2.18
Rot. Bonds10

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

N-[(4-chlorophenyl)methyl]-2-(2,3-dihydroxypropoxymethyl)-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 46887399) has the molecular formula C28H30ClN3O6 and a molecular weight of 540.02 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-(2,3-dihydroxypropoxymethyl)-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 NameN-[(4-chlorophenyl)methyl]-2-(2,3-dihydroxypropoxymethyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide
PubChem CID46887399
Molecular FormulaC28H30ClN3O6
Molecular Weight540.02 g/mol
Exact Mass539.18
IUPAC NameN-[(4-chlorophenyl)methyl]-2-(2,3-dihydroxypropoxymethyl)-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(COCC(O)CO)cc3cc(CN4CCOCC4)cc(c1=O)c32
InChIInChI=1S/C28H30ClN3O6/c29-21-3-1-18(2-4-21)12-30-28(36)25-14-32-22(16-38-17-23(34)15-33)11-20-9-19(10-24(26(20)32)27(25)35)13-31-5-7-37-8-6-31/h1-4,9-11,14,23,33-34H,5-8,12-13,15-17H2,(H,30,36)
InChIKeyGCDHYSIBBBIGEP-UHFFFAOYSA-N
XLogP2.18
TPSA112.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.02
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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
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-(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-indazol-1-ylethyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide
CID 70139914
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-[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-[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]-3-[2-(4-methylpiperazin-1-yl)ethyl]-6-(morpholin-4-ylmethyl)-2,9-dioxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraene-10-carboxamide
CID 10210317
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
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
N-[(4-chlorophenyl)methyl]-8-(5-hydroxypent-1-ynyl)-1-methyl-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide
CID 5278415

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-(2,3-dihydroxypropoxymethyl)-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 N-[(4-chlorophenyl)methyl]-2-(2,3-dihydroxypropoxymethyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide (CID 46887399) is N-[(4-chlorophenyl)methyl]-2-(2,3-dihydroxypropoxymethyl)-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 N-[(4-chlorophenyl)methyl]-2-(2,3-dihydroxypropoxymethyl)-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 N-[(4-chlorophenyl)methyl]-2-(2,3-dihydroxypropoxymethyl)-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(COCC(O)CO)cc3cc(CN4CCOCC4)cc(c1=O)c32.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-(2,3-dihydroxypropoxymethyl)-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 GCDHYSIBBBIGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O6/c29-21-3-1-18(2-4-21)12-30-28(36)25-14-32-22(16-38-17-23(34)15-33)11-20-9-19(10-24(26(20)32)27(25)35)13-31-5-7-37-8-6-31/h1-4,9-11,14,23,33-34H,5-8,12-13,15-17H2,(H,30,36).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-(2,3-dihydroxypropoxymethyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide?
N-[(4-chlorophenyl)methyl]-2-(2,3-dihydroxypropoxymethyl)-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 540.02 g/mol, XLogP of 2.18, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-(2,3-dihydroxypropoxymethyl)-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 46887399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).