(3R)-N-[(4-chlorophenyl)methyl]-3-(1-methylimidazol-2-yl)-7-(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide

C28H28ClN5O4 — CID 139979829

IUPAC(3R)-N-[(4-chlorophenyl)methyl]-3-(1-methylimidazol-2-yl)-7-(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
SMILESCn1ccnc1[C@H]1Cn2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)c3cc(CN4CCOCC4)cc(c32)O1
InChIInChI=1S/C28H28ClN5O4/c1-32-7-6-30-27(32)24-17-34-16-22(28(36)31-14-18-2-4-20(29)5-3-18)26(35)21-12-19(13-23(38-24)25(21)34)15-33-8-10-37-11-9-33/h2-7,12-13,16,24H,8-11,14-15,17H2,1H3,(H,31,36)/t24-/m1/s1
InChIKeyGNDXYGWPTSEBRK-XMMPIXPASA-N
MW534.02 g/mol
LogP3.28
Rot. Bonds6

About (3R)-N-[(4-chlorophenyl)methyl]-3-(1-methylimidazol-2-yl)-7-(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide

(3R)-N-[(4-chlorophenyl)methyl]-3-(1-methylimidazol-2-yl)-7-(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide (PubChem CID 139979829) has the molecular formula C28H28ClN5O4 and a molecular weight of 534.02 g/mol. Its IUPAC name is (3R)-N-[(4-chlorophenyl)methyl]-3-(1-methylimidazol-2-yl)-7-(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(4-chlorophenyl)methyl]-3-(1-methylimidazol-2-yl)-7-(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
PubChem CID139979829
Molecular FormulaC28H28ClN5O4
Molecular Weight534.02 g/mol
Exact Mass533.18
IUPAC Name(3R)-N-[(4-chlorophenyl)methyl]-3-(1-methylimidazol-2-yl)-7-(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
SMILESCn1ccnc1[C@H]1Cn2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)c3cc(CN4CCOCC4)cc(c32)O1
InChIInChI=1S/C28H28ClN5O4/c1-32-7-6-30-27(32)24-17-34-16-22(28(36)31-14-18-2-4-20(29)5-3-18)26(35)21-12-19(13-23(38-24)25(21)34)15-33-8-10-37-11-9-33/h2-7,12-13,16,24H,8-11,14-15,17H2,1H3,(H,31,36)/t24-/m1/s1
InChIKeyGNDXYGWPTSEBRK-XMMPIXPASA-N
XLogP3.28
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.02
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R)-N-[(4-chlorophenyl)methyl]-3-(1-methylimidazol-2-yl)-7-(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide with MolForge

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Related Compounds

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]-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
N-[(4-chlorophenyl)methyl]-8-[3-(3-hydroxypyrrolidin-1-yl)prop-1-ynyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide
CID 5278425
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]-8-(3-imidazol-1-ylprop-1-ynyl)-1-methyl-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide
CID 5278428
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-[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
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]-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-[(3-hydroxypiperidin-1-yl)methyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxocinnoline-3-carboxamide
CID 10230601
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

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(4-chlorophenyl)methyl]-3-(1-methylimidazol-2-yl)-7-(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide?
The IUPAC name of (3R)-N-[(4-chlorophenyl)methyl]-3-(1-methylimidazol-2-yl)-7-(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide (CID 139979829) is (3R)-N-[(4-chlorophenyl)methyl]-3-(1-methylimidazol-2-yl)-7-(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide.
What is the SMILES notation for (3R)-N-[(4-chlorophenyl)methyl]-3-(1-methylimidazol-2-yl)-7-(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide?
The canonical SMILES for (3R)-N-[(4-chlorophenyl)methyl]-3-(1-methylimidazol-2-yl)-7-(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide is Cn1ccnc1[C@H]1Cn2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)c3cc(CN4CCOCC4)cc(c32)O1.
What is the InChIKey of (3R)-N-[(4-chlorophenyl)methyl]-3-(1-methylimidazol-2-yl)-7-(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide?
The InChIKey is GNDXYGWPTSEBRK-XMMPIXPASA-N. The full InChI is InChI=1S/C28H28ClN5O4/c1-32-7-6-30-27(32)24-17-34-16-22(28(36)31-14-18-2-4-20(29)5-3-18)26(35)21-12-19(13-23(38-24)25(21)34)15-33-8-10-37-11-9-33/h2-7,12-13,16,24H,8-11,14-15,17H2,1H3,(H,31,36)/t24-/m1/s1.
What are the key properties of (3R)-N-[(4-chlorophenyl)methyl]-3-(1-methylimidazol-2-yl)-7-(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide?
(3R)-N-[(4-chlorophenyl)methyl]-3-(1-methylimidazol-2-yl)-7-(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide has a molecular weight of 534.02 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(4-chlorophenyl)methyl]-3-(1-methylimidazol-2-yl)-7-(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide is sourced from PubChem (CID 139979829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).