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

C31H34N4O8 — CID 10281970

IUPACN-[[(6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-3-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methyl]pyridine-3-carboxamide
SMILESCC(C)c1cc(CNC(=O)c2cccnc2)c2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2
InChIInChI=1S/C31H34N4O8/c1-13(2)17-9-16(12-34-30(42)14-6-5-7-33-11-14)18-8-15-10-19-23(35(3)4)26(38)22(29(32)41)28(40)31(19,43)27(39)20(15)25(37)21(18)24(17)36/h5-7,9,11,13,15,19-20,22-23,36,43H,8,10,12H2,1-4H3,(H2,32,41)(H,34,42)/t15-,19-,20?,22?,23-,31-/m0/s1
InChIKeyZHJHDJPGVDASLI-DZFNSBNDSA-N
MW590.63 g/mol
LogP0.32
Rot. Bonds6

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

N-[[(6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-3-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methyl]pyridine-3-carboxamide (PubChem CID 10281970) has the molecular formula C31H34N4O8 and a molecular weight of 590.63 g/mol. Its IUPAC name is N-[[(6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-3-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[(6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-3-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methyl]pyridine-3-carboxamide
PubChem CID10281970
Molecular FormulaC31H34N4O8
Molecular Weight590.63 g/mol
Exact Mass590.24
IUPAC NameN-[[(6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-3-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methyl]pyridine-3-carboxamide
SMILESCC(C)c1cc(CNC(=O)c2cccnc2)c2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2
InChIInChI=1S/C31H34N4O8/c1-13(2)17-9-16(12-34-30(42)14-6-5-7-33-11-14)18-8-15-10-19-23(35(3)4)26(38)22(29(32)41)28(40)31(19,43)27(39)20(15)25(37)21(18)24(17)36/h5-7,9,11,13,15,19-20,22-23,36,43H,8,10,12H2,1-4H3,(H2,32,41)(H,34,42)/t15-,19-,20?,22?,23-,31-/m0/s1
InChIKeyZHJHDJPGVDASLI-DZFNSBNDSA-N
XLogP0.32
TPSA197.06 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.63
LogP ≤ 50.32
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,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-3-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methyl]pyridine-3-carboxamide with MolForge

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Related Compounds

Nicotinamide der.
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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
N-[(E)-1-[(4R,4aS,12aR)-4-amino-1,10,11,12a-tetrahydroxy-6,9-dimethyl-3,12-dioxo-4a,5-dihydro-4H-tetracen-2-yl]ethylideneamino]pyridine-3-carboxamide;hydrochloride
CID 136498819
(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[(1-fluoropropan-2-ylamino)methyl]-1,10,11,12a-tetrahydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54741332
(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
(4aS,5aR,12aR)-4-(dimethylamino)-9-[(1-fluoropropan-2-ylamino)methyl]-1,10,11,12a-tetrahydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 60120538
4-(dimethylamino)-9-[(1-fluoropropan-2-ylamino)methyl]-1,10,11,12a-tetrahydroxy-7-(6-methoxy-3-pyridinyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 76215336
(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

Frequently Asked Questions

What is the IUPAC name of N-[[(6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-3-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methyl]pyridine-3-carboxamide?
The IUPAC name of N-[[(6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-3-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methyl]pyridine-3-carboxamide (CID 10281970) is N-[[(6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-3-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[[(6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-3-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[[(6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-3-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methyl]pyridine-3-carboxamide is CC(C)c1cc(CNC(=O)c2cccnc2)c2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.
What is the InChIKey of N-[[(6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-3-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methyl]pyridine-3-carboxamide?
The InChIKey is ZHJHDJPGVDASLI-DZFNSBNDSA-N. The full InChI is InChI=1S/C31H34N4O8/c1-13(2)17-9-16(12-34-30(42)14-6-5-7-33-11-14)18-8-15-10-19-23(35(3)4)26(38)22(29(32)41)28(40)31(19,43)27(39)20(15)25(37)21(18)24(17)36/h5-7,9,11,13,15,19-20,22-23,36,43H,8,10,12H2,1-4H3,(H2,32,41)(H,34,42)/t15-,19-,20?,22?,23-,31-/m0/s1.
What are the key properties of N-[[(6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-3-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methyl]pyridine-3-carboxamide?
N-[[(6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-3-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methyl]pyridine-3-carboxamide has a molecular weight of 590.63 g/mol, XLogP of 0.32, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-3-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 10281970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).