N-[(4-chlorophenyl)methyl]-7-[[[(2R)-2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-methylamino]methyl]-4-methyl-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide

C29H29ClN4O5 — CID 10128842

IUPACN-[(4-chlorophenyl)methyl]-7-[[[(2R)-2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-methylamino]methyl]-4-methyl-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
SMILESCc1ccc([C@H](O)CN(C)Cc2cc3c4c(c2)c(=O)c(C(=O)NCc2ccc(Cl)cc2)cn4CC(=O)N3C)o1
InChIInChI=1S/C29H29ClN4O5/c1-17-4-9-25(39-17)24(35)15-32(2)13-19-10-21-27-23(11-19)33(3)26(36)16-34(27)14-22(28(21)37)29(38)31-12-18-5-7-20(30)8-6-18/h4-11,14,24,35H,12-13,15-16H2,1-3H3,(H,31,38)/t24-/m1/s1
InChIKeyOIANOKAUHPEULE-XMMPIXPASA-N
MW549.03 g/mol
LogP3.63
Rot. Bonds8

About N-[(4-chlorophenyl)methyl]-7-[[[(2R)-2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-methylamino]methyl]-4-methyl-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide

N-[(4-chlorophenyl)methyl]-7-[[[(2R)-2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-methylamino]methyl]-4-methyl-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide (PubChem CID 10128842) has the molecular formula C29H29ClN4O5 and a molecular weight of 549.03 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-7-[[[(2R)-2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-methylamino]methyl]-4-methyl-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]-7-[[[(2R)-2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-methylamino]methyl]-4-methyl-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
PubChem CID10128842
Molecular FormulaC29H29ClN4O5
Molecular Weight549.03 g/mol
Exact Mass548.18
IUPAC NameN-[(4-chlorophenyl)methyl]-7-[[[(2R)-2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-methylamino]methyl]-4-methyl-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
SMILESCc1ccc([C@H](O)CN(C)Cc2cc3c4c(c2)c(=O)c(C(=O)NCc2ccc(Cl)cc2)cn4CC(=O)N3C)o1
InChIInChI=1S/C29H29ClN4O5/c1-17-4-9-25(39-17)24(35)15-32(2)13-19-10-21-27-23(11-19)33(3)26(36)16-34(27)14-22(28(21)37)29(38)31-12-18-5-7-20(30)8-6-18/h4-11,14,24,35H,12-13,15-16H2,1-3H3,(H,31,38)/t24-/m1/s1
InChIKeyOIANOKAUHPEULE-XMMPIXPASA-N
XLogP3.63
TPSA108.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.03
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(4-chlorophenyl)methyl]-7-[[[(2R)-2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-methylamino]methyl]-4-methyl-3,10-dioxo-1,4-diazatricyclo[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]-7-[[[(2R)-2-hydroxy-2-pyrazin-2-ylethyl]-methylamino]methyl]-4-methyl-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
CID 10311837
N-[(4-chlorophenyl)methyl]-7-[[[(2R)-2-(furan-2-yl)-2-hydroxyethyl]-methylamino]methyl]-4-(2-hydroxyethyl)-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
CID 10312013
7-[[2-(1-benzofuran-2-yl)ethyl-methylamino]methyl]-N-[(4-chlorophenyl)methyl]-4-methyl-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
CID 142258147
N-[(4-chlorophenyl)methyl]-2-[[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylamino]methyl]-7-methyl-4-oxofuro[2,3-b]pyridine-5-carboxamide
CID 10152306
N-[(4-chlorophenyl)methyl]-2-[[[2-hydroxy-2-(2,4,6-trifluorophenyl)ethyl]-methylamino]methyl]-7-methyl-4-oxofuro[2,3-b]pyridine-5-carboxamide
CID 22498724
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
N-[(4-chlorophenyl)methyl]-2-[[[2-(furan-3-yl)-2-hydroxyethyl]-methylamino]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
CID 11283149
N-[(4-chlorophenyl)methyl]-2-[[2-hydroxypropyl(methyl)amino]methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide
CID 22574422
N-[(4-chlorophenyl)methyl]-8-fluoro-6-[[2-hydroxypropyl(methyl)amino]methyl]-4-oxo-1H-quinoline-3-carboxamide
CID 59113281
N-[(4-chlorophenyl)methyl]-6-[[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]methyl]-4-oxo-1-(2-propoxyethyl)quinoline-3-carboxamide
CID 20663999
N-[(4-chlorophenyl)methyl]-2-[[(2-hydroxy-2-pyrimidin-2-ylethyl)-methylamino]methyl]-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide
CID 10239304
2-[[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]-methylamino]methyl]-N-[(4-chlorophenyl)methyl]-7-(2-methoxyethyl)-4-oxothieno[2,3-b]pyridine-5-carboxamide
CID 15959364

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-7-[[[(2R)-2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-methylamino]methyl]-4-methyl-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]-7-[[[(2R)-2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-methylamino]methyl]-4-methyl-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide (CID 10128842) is N-[(4-chlorophenyl)methyl]-7-[[[(2R)-2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-methylamino]methyl]-4-methyl-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]-7-[[[(2R)-2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-methylamino]methyl]-4-methyl-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]-7-[[[(2R)-2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-methylamino]methyl]-4-methyl-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide is Cc1ccc([C@H](O)CN(C)Cc2cc3c4c(c2)c(=O)c(C(=O)NCc2ccc(Cl)cc2)cn4CC(=O)N3C)o1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-7-[[[(2R)-2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-methylamino]methyl]-4-methyl-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide?
The InChIKey is OIANOKAUHPEULE-XMMPIXPASA-N. The full InChI is InChI=1S/C29H29ClN4O5/c1-17-4-9-25(39-17)24(35)15-32(2)13-19-10-21-27-23(11-19)33(3)26(36)16-34(27)14-22(28(21)37)29(38)31-12-18-5-7-20(30)8-6-18/h4-11,14,24,35H,12-13,15-16H2,1-3H3,(H,31,38)/t24-/m1/s1.
What are the key properties of N-[(4-chlorophenyl)methyl]-7-[[[(2R)-2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-methylamino]methyl]-4-methyl-3,10-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide?
N-[(4-chlorophenyl)methyl]-7-[[[(2R)-2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-methylamino]methyl]-4-methyl-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 549.03 g/mol, XLogP of 3.63, 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]-7-[[[(2R)-2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-methylamino]methyl]-4-methyl-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 10128842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).