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

C29H29ClN4O6 — CID 10312013

IUPACN-[(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
SMILESCN(Cc1cc2c3c(c1)c(=O)c(C(=O)NCc1ccc(Cl)cc1)cn3CC(=O)N2CCO)C[C@@H](O)c1ccco1
InChIInChI=1S/C29H29ClN4O6/c1-32(16-24(36)25-3-2-10-40-25)14-19-11-21-27-23(12-19)34(8-9-35)26(37)17-33(27)15-22(28(21)38)29(39)31-13-18-4-6-20(30)7-5-18/h2-7,10-12,15,24,35-36H,8-9,13-14,16-17H2,1H3,(H,31,39)/t24-/m1/s1
InChIKeySVIWEPPGUUHFLT-XMMPIXPASA-N
MW565.03 g/mol
LogP2.68
Rot. Bonds10

About 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

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 (PubChem CID 10312013) has the molecular formula C29H29ClN4O6 and a molecular weight of 565.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID10312013
Molecular FormulaC29H29ClN4O6
Molecular Weight565.03 g/mol
Exact Mass564.18
IUPAC NameN-[(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
SMILESCN(Cc1cc2c3c(c1)c(=O)c(C(=O)NCc1ccc(Cl)cc1)cn3CC(=O)N2CCO)C[C@@H](O)c1ccco1
InChIInChI=1S/C29H29ClN4O6/c1-32(16-24(36)25-3-2-10-40-25)14-19-11-21-27-23(12-19)34(8-9-35)26(37)17-33(27)15-22(28(21)38)29(39)31-13-18-4-6-20(30)7-5-18/h2-7,10-12,15,24,35-36H,8-9,13-14,16-17H2,1H3,(H,31,39)/t24-/m1/s1
InChIKeySVIWEPPGUUHFLT-XMMPIXPASA-N
XLogP2.68
TPSA128.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.03
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(Cc1cc2c3c(c1)c(=O)c(C(=O)NCc1ccc(Cl)cc1)cn3CC(=O)N2CCO)C[C@@H](O)c1ccco1.
What is the InChIKey of 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?
The InChIKey is SVIWEPPGUUHFLT-XMMPIXPASA-N. The full InChI is InChI=1S/C29H29ClN4O6/c1-32(16-24(36)25-3-2-10-40-25)14-19-11-21-27-23(12-19)34(8-9-35)26(37)17-33(27)15-22(28(21)38)29(39)31-13-18-4-6-20(30)7-5-18/h2-7,10-12,15,24,35-36H,8-9,13-14,16-17H2,1H3,(H,31,39)/t24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 565.03 g/mol, XLogP of 2.68, 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]-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 is sourced from PubChem (CID 10312013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).