N-[[9-carbamoyl-4-(2-cyclohexylethyl)-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]pyridine-3-carboxamide

C36H42N4O8 — CID 54699280

IUPACN-[[9-carbamoyl-4-(2-cyclohexylethyl)-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]pyridine-3-carboxamide
SMILESCN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)c(CNC(=O)c5cccnc5)cc(CCC5CCCCC5)c4CC3CC12
InChIInChI=1S/C36H42N4O8/c1-40(2)28-24-15-21-14-23-19(11-10-18-7-4-3-5-8-18)13-22(17-39-35(47)20-9-6-12-38-16-20)29(41)26(23)30(42)25(21)32(44)36(24,48)33(45)27(31(28)43)34(37)46/h6,9,12-13,16,18,21,24,28,41-42,45,48H,3-5,7-8,10-11,14-15,17H2,1-2H3,(H2,37,46)(H,39,47)
InChIKeyNCJBXMOAWCHUSY-UHFFFAOYSA-N
MW658.75 g/mol
LogP2.80
Rot. Bonds8

About N-[[9-carbamoyl-4-(2-cyclohexylethyl)-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]pyridine-3-carboxamide

N-[[9-carbamoyl-4-(2-cyclohexylethyl)-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]pyridine-3-carboxamide (PubChem CID 54699280) has the molecular formula C36H42N4O8 and a molecular weight of 658.75 g/mol. Its IUPAC name is N-[[9-carbamoyl-4-(2-cyclohexylethyl)-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[9-carbamoyl-4-(2-cyclohexylethyl)-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]pyridine-3-carboxamide
PubChem CID54699280
Molecular FormulaC36H42N4O8
Molecular Weight658.75 g/mol
Exact Mass658.30
IUPAC NameN-[[9-carbamoyl-4-(2-cyclohexylethyl)-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]pyridine-3-carboxamide
SMILESCN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)c(CNC(=O)c5cccnc5)cc(CCC5CCCCC5)c4CC3CC12
InChIInChI=1S/C36H42N4O8/c1-40(2)28-24-15-21-14-23-19(11-10-18-7-4-3-5-8-18)13-22(17-39-35(47)20-9-6-12-38-16-20)29(41)26(23)30(42)25(21)32(44)36(24,48)33(45)27(31(28)43)34(37)46/h6,9,12-13,16,18,21,24,28,41-42,45,48H,3-5,7-8,10-11,14-15,17H2,1-2H3,(H2,37,46)(H,39,47)
InChIKeyNCJBXMOAWCHUSY-UHFFFAOYSA-N
XLogP2.80
TPSA203.38 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.75
LogP ≤ 52.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze N-[[9-carbamoyl-4-(2-cyclohexylethyl)-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[9-carbamoyl-4-(2-cyclohexylethyl)-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]pyridine-3-carboxamide?
The IUPAC name of N-[[9-carbamoyl-4-(2-cyclohexylethyl)-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]pyridine-3-carboxamide (CID 54699280) is N-[[9-carbamoyl-4-(2-cyclohexylethyl)-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[[9-carbamoyl-4-(2-cyclohexylethyl)-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[[9-carbamoyl-4-(2-cyclohexylethyl)-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]pyridine-3-carboxamide is CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)c(CNC(=O)c5cccnc5)cc(CCC5CCCCC5)c4CC3CC12.
What is the InChIKey of N-[[9-carbamoyl-4-(2-cyclohexylethyl)-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]pyridine-3-carboxamide?
The InChIKey is NCJBXMOAWCHUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O8/c1-40(2)28-24-15-21-14-23-19(11-10-18-7-4-3-5-8-18)13-22(17-39-35(47)20-9-6-12-38-16-20)29(41)26(23)30(42)25(21)32(44)36(24,48)33(45)27(31(28)43)34(37)46/h6,9,12-13,16,18,21,24,28,41-42,45,48H,3-5,7-8,10-11,14-15,17H2,1-2H3,(H2,37,46)(H,39,47).
What are the key properties of N-[[9-carbamoyl-4-(2-cyclohexylethyl)-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]pyridine-3-carboxamide?
N-[[9-carbamoyl-4-(2-cyclohexylethyl)-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]pyridine-3-carboxamide has a molecular weight of 658.75 g/mol, XLogP of 2.80, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[9-carbamoyl-4-(2-cyclohexylethyl)-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 54699280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).