(4S,12aS)-4-(dimethylamino)-9-[[2-(3-ethylpyrrol-1-yl)acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C29H32N4O8 — CID 57078937

IUPAC(4S,12aS)-4-(dimethylamino)-9-[[2-(3-ethylpyrrol-1-yl)acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCCc1ccn(CC(=O)Nc2ccc3c(c2O)C(=O)C2C(=O)[C@]4(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)C4CC2C3)c1
InChIInChI=1S/C29H32N4O8/c1-4-13-7-8-33(11-13)12-18(34)31-17-6-5-14-9-15-10-16-22(32(2)3)25(37)21(28(30)40)27(39)29(16,41)26(38)20(15)24(36)19(14)23(17)35/h5-8,11,15-16,20-22,35,41H,4,9-10,12H2,1-3H3,(H2,30,40)(H,31,34)/t15?,16?,20?,21?,22-,29-/m0/s1
InChIKeyPBZAFGQKIYICLC-OKGKWWQPSA-N
MW564.60 g/mol
LogP-0.13
Rot. Bonds6

About (4S,12aS)-4-(dimethylamino)-9-[[2-(3-ethylpyrrol-1-yl)acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,12aS)-4-(dimethylamino)-9-[[2-(3-ethylpyrrol-1-yl)acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 57078937) has the molecular formula C29H32N4O8 and a molecular weight of 564.60 g/mol. Its IUPAC name is (4S,12aS)-4-(dimethylamino)-9-[[2-(3-ethylpyrrol-1-yl)acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,12aS)-4-(dimethylamino)-9-[[2-(3-ethylpyrrol-1-yl)acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID57078937
Molecular FormulaC29H32N4O8
Molecular Weight564.60 g/mol
Exact Mass564.22
IUPAC Name(4S,12aS)-4-(dimethylamino)-9-[[2-(3-ethylpyrrol-1-yl)acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCCc1ccn(CC(=O)Nc2ccc3c(c2O)C(=O)C2C(=O)[C@]4(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)C4CC2C3)c1
InChIInChI=1S/C29H32N4O8/c1-4-13-7-8-33(11-13)12-18(34)31-17-6-5-14-9-15-10-16-22(32(2)3)25(37)21(28(30)40)27(39)29(16,41)26(38)20(15)24(36)19(14)23(17)35/h5-8,11,15-16,20-22,35,41H,4,9-10,12H2,1-3H3,(H2,30,40)(H,31,34)/t15?,16?,20?,21?,22-,29-/m0/s1
InChIKeyPBZAFGQKIYICLC-OKGKWWQPSA-N
XLogP-0.13
TPSA189.10 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.60
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S,12aS)-4-(dimethylamino)-9-[[2-(3-ethylpyrrol-1-yl)acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(pyridin-2-ylmethylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54726359
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-[(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-2-carboxamide
CID 56950429
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]-1-methylpyrrole-2-carboxamide
CID 56950430
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-3,10,12,12a-tetrahydroxy-1,11-dioxo-9-[[2-(3-pyridylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 56950836
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-9-[(2-indazol-1-ylacetyl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90727070
(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
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-9-[[2-[(3S)-3-fluoropyrrolidin-1-yl]acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90926357
(2R)-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]pyrrolidine-2-carboxamide
CID 90953557
(4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]acetyl]amino]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90963088
(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

Frequently Asked Questions

What is the IUPAC name of (4S,12aS)-4-(dimethylamino)-9-[[2-(3-ethylpyrrol-1-yl)acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,12aS)-4-(dimethylamino)-9-[[2-(3-ethylpyrrol-1-yl)acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 57078937) is (4S,12aS)-4-(dimethylamino)-9-[[2-(3-ethylpyrrol-1-yl)acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,12aS)-4-(dimethylamino)-9-[[2-(3-ethylpyrrol-1-yl)acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,12aS)-4-(dimethylamino)-9-[[2-(3-ethylpyrrol-1-yl)acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CCc1ccn(CC(=O)Nc2ccc3c(c2O)C(=O)C2C(=O)[C@]4(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)C4CC2C3)c1.
What is the InChIKey of (4S,12aS)-4-(dimethylamino)-9-[[2-(3-ethylpyrrol-1-yl)acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is PBZAFGQKIYICLC-OKGKWWQPSA-N. The full InChI is InChI=1S/C29H32N4O8/c1-4-13-7-8-33(11-13)12-18(34)31-17-6-5-14-9-15-10-16-22(32(2)3)25(37)21(28(30)40)27(39)29(16,41)26(38)20(15)24(36)19(14)23(17)35/h5-8,11,15-16,20-22,35,41H,4,9-10,12H2,1-3H3,(H2,30,40)(H,31,34)/t15?,16?,20?,21?,22-,29-/m0/s1.
What are the key properties of (4S,12aS)-4-(dimethylamino)-9-[[2-(3-ethylpyrrol-1-yl)acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,12aS)-4-(dimethylamino)-9-[[2-(3-ethylpyrrol-1-yl)acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 564.60 g/mol, XLogP of -0.13, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12aS)-4-(dimethylamino)-9-[[2-(3-ethylpyrrol-1-yl)acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 57078937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).