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

C32H36N4O8 — CID 10348657

IUPACN-[[(6aS,10S)-3-tert-butyl-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methyl]pyridine-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)c(C(C)(C)C)cc(CNC(=O)c5ccccn5)c4CC3CC12
InChIInChI=1S/C32H36N4O8/c1-31(2,3)18-12-15(13-35-30(43)19-8-6-7-9-34-19)16-10-14-11-17-23(36(4)5)26(39)22(29(33)42)28(41)32(17,44)27(40)20(14)25(38)21(16)24(18)37/h6-9,12,14,17,20,22-23,37,44H,10-11,13H2,1-5H3,(H2,33,42)(H,35,43)/t14?,17?,20?,22?,23-,32-/m0/s1
InChIKeyWRTDEKPMSYXEBV-GFNUYOMJSA-N
MW604.66 g/mol
LogP0.49
Rot. Bonds5

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

N-[[(6aS,10S)-3-tert-butyl-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methyl]pyridine-2-carboxamide (PubChem CID 10348657) has the molecular formula C32H36N4O8 and a molecular weight of 604.66 g/mol. Its IUPAC name is N-[[(6aS,10S)-3-tert-butyl-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[(6aS,10S)-3-tert-butyl-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methyl]pyridine-2-carboxamide
PubChem CID10348657
Molecular FormulaC32H36N4O8
Molecular Weight604.66 g/mol
Exact Mass604.25
IUPAC NameN-[[(6aS,10S)-3-tert-butyl-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methyl]pyridine-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)c(C(C)(C)C)cc(CNC(=O)c5ccccn5)c4CC3CC12
InChIInChI=1S/C32H36N4O8/c1-31(2,3)18-12-15(13-35-30(43)19-8-6-7-9-34-19)16-10-14-11-17-23(36(4)5)26(39)22(29(33)42)28(41)32(17,44)27(40)20(14)25(38)21(16)24(18)37/h6-9,12,14,17,20,22-23,37,44H,10-11,13H2,1-5H3,(H2,33,42)(H,35,43)/t14?,17?,20?,22?,23-,32-/m0/s1
InChIKeyWRTDEKPMSYXEBV-GFNUYOMJSA-N
XLogP0.49
TPSA197.06 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.66
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[[(6aS,10S)-3-tert-butyl-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methyl]pyridine-2-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
(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
(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
(4aS,5aR,12aS)-9-[(1-fluoropropan-2-ylamino)methyl]-10,12a-dihydroxy-7-(6-methoxy-3-pyridinyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91146778
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]-1-methylpyrrole-2-carboxamide
CID 91171896
(4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[(1-fluoropropan-2-ylamino)methyl]-10,12a-dihydroxy-7-(6-methoxy-3-pyridinyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91396079
(4aS,5aR,12aS)-4-(dimethylamino)-9-[(1-fluoropropan-2-ylamino)methyl]-10,12a-dihydroxy-7-(6-methoxy-3-pyridinyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91409455
(4S,4aS,5aR,12aS)-9-amino-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 91485826
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-(pyridin-3-ylamino)acetyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91537153

Frequently Asked Questions

What is the IUPAC name of N-[[(6aS,10S)-3-tert-butyl-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methyl]pyridine-2-carboxamide?
The IUPAC name of N-[[(6aS,10S)-3-tert-butyl-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methyl]pyridine-2-carboxamide (CID 10348657) is N-[[(6aS,10S)-3-tert-butyl-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[[(6aS,10S)-3-tert-butyl-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methyl]pyridine-2-carboxamide?
The canonical SMILES for N-[[(6aS,10S)-3-tert-butyl-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methyl]pyridine-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)c(C(C)(C)C)cc(CNC(=O)c5ccccn5)c4CC3CC12.
What is the InChIKey of N-[[(6aS,10S)-3-tert-butyl-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methyl]pyridine-2-carboxamide?
The InChIKey is WRTDEKPMSYXEBV-GFNUYOMJSA-N. The full InChI is InChI=1S/C32H36N4O8/c1-31(2,3)18-12-15(13-35-30(43)19-8-6-7-9-34-19)16-10-14-11-17-23(36(4)5)26(39)22(29(33)42)28(41)32(17,44)27(40)20(14)25(38)21(16)24(18)37/h6-9,12,14,17,20,22-23,37,44H,10-11,13H2,1-5H3,(H2,33,42)(H,35,43)/t14?,17?,20?,22?,23-,32-/m0/s1.
What are the key properties of N-[[(6aS,10S)-3-tert-butyl-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methyl]pyridine-2-carboxamide?
N-[[(6aS,10S)-3-tert-butyl-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methyl]pyridine-2-carboxamide has a molecular weight of 604.66 g/mol, XLogP of 0.49, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6aS,10S)-3-tert-butyl-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 10348657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).