N-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4-(2-cyclohexylethyl)-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]pyridine-3-carboxamide

C36H42N4O8 — CID 10211740

IUPACN-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4-(2-cyclohexylethyl)-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]pyridine-3-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)c(CNC(=O)c5cccnc5)cc(CCC5CCCCC5)c4C[C@H]3C[C@@H]12
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/h6,9,12-13,16,18,21,24-25,27-28,41,48H,3-5,7-8,10-11,14-15,17H2,1-2H3,(H2,37,46)(H,39,47)/t21-,24-,25?,27?,28-,36-/m0/s1
InChIKeyKGCDEJBSGUZSGV-YJUDBWOFSA-N
MW658.75 g/mol
LogP1.70
Rot. Bonds8

About N-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4-(2-cyclohexylethyl)-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]pyridine-3-carboxamide

N-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4-(2-cyclohexylethyl)-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]pyridine-3-carboxamide (PubChem CID 10211740) has the molecular formula C36H42N4O8 and a molecular weight of 658.75 g/mol. Its IUPAC name is N-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4-(2-cyclohexylethyl)-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4-(2-cyclohexylethyl)-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]pyridine-3-carboxamide
PubChem CID10211740
Molecular FormulaC36H42N4O8
Molecular Weight658.75 g/mol
Exact Mass658.30
IUPAC NameN-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4-(2-cyclohexylethyl)-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]pyridine-3-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)c(CNC(=O)c5cccnc5)cc(CCC5CCCCC5)c4C[C@H]3C[C@@H]12
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/h6,9,12-13,16,18,21,24-25,27-28,41,48H,3-5,7-8,10-11,14-15,17H2,1-2H3,(H2,37,46)(H,39,47)/t21-,24-,25?,27?,28-,36-/m0/s1
InChIKeyKGCDEJBSGUZSGV-YJUDBWOFSA-N
XLogP1.70
TPSA197.06 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.75
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4-(2-cyclohexylethyl)-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]pyridine-3-carboxamide with MolForge

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Related Compounds

(1R,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-N-[2-(4-pyridin-3-ylphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 117862199
Nicotinamide der.
CID 54712675
N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]pyridine-3-carboxamide
CID 56950148
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-9-[[methyl(prop-2-enyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 60119851
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoropyridin-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(3,3,3-trifluoropropylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 60120040
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 60120432
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-9-[[methyl(prop-2-enyl)amino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90740683
(4aS,5aR,12aS)-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90804029
(4R,4aR,5aS,12aR)-4-(dimethylamino)-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91008201
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(2-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91009409
(4S,4aS,5aR,12aS)-9-amino-4-(dimethylamino)-8-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91032847
N-[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]pyridine-3-carboxamide
CID 91080764

Frequently Asked Questions

What is the IUPAC name of N-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4-(2-cyclohexylethyl)-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]pyridine-3-carboxamide?
The IUPAC name of N-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4-(2-cyclohexylethyl)-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]pyridine-3-carboxamide (CID 10211740) is N-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4-(2-cyclohexylethyl)-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4-(2-cyclohexylethyl)-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4-(2-cyclohexylethyl)-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]pyridine-3-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)c(CNC(=O)c5cccnc5)cc(CCC5CCCCC5)c4C[C@H]3C[C@@H]12.
What is the InChIKey of N-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4-(2-cyclohexylethyl)-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]pyridine-3-carboxamide?
The InChIKey is KGCDEJBSGUZSGV-YJUDBWOFSA-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/h6,9,12-13,16,18,21,24-25,27-28,41,48H,3-5,7-8,10-11,14-15,17H2,1-2H3,(H2,37,46)(H,39,47)/t21-,24-,25?,27?,28-,36-/m0/s1.
What are the key properties of N-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4-(2-cyclohexylethyl)-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]pyridine-3-carboxamide?
N-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4-(2-cyclohexylethyl)-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]pyridine-3-carboxamide has a molecular weight of 658.75 g/mol, XLogP of 1.70, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4-(2-cyclohexylethyl)-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 10211740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).