(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-N-methyl-1,3,11,12-tetraoxo-7-pentyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C27H34N2O7 — CID 91027871

IUPAC(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-N-methyl-1,3,11,12-tetraoxo-7-pentyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCCCCCc1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(=O)NC)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C27H34N2O7/c1-5-6-7-8-13-9-10-17(30)19-15(13)11-14-12-16-21(29(3)4)23(32)20(26(35)28-2)25(34)27(16,36)24(33)18(14)22(19)31/h9-10,14,16,18,20-21,30,36H,5-8,11-12H2,1-4H3,(H,28,35)/t14-,16-,18?,20?,21-,27-/m0/s1
InChIKeyMCZUGQIFUSUMQR-YNDQMPAUSA-N
MW498.58 g/mol
LogP0.86
Rot. Bonds6

About (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-N-methyl-1,3,11,12-tetraoxo-7-pentyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-N-methyl-1,3,11,12-tetraoxo-7-pentyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91027871) has the molecular formula C27H34N2O7 and a molecular weight of 498.58 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-N-methyl-1,3,11,12-tetraoxo-7-pentyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-N-methyl-1,3,11,12-tetraoxo-7-pentyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID91027871
Molecular FormulaC27H34N2O7
Molecular Weight498.58 g/mol
Exact Mass498.24
IUPAC Name(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-N-methyl-1,3,11,12-tetraoxo-7-pentyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCCCCCc1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(=O)NC)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C27H34N2O7/c1-5-6-7-8-13-9-10-17(30)19-15(13)11-14-12-16-21(29(3)4)23(32)20(26(35)28-2)25(34)27(16,36)24(33)18(14)22(19)31/h9-10,14,16,18,20-21,30,36H,5-8,11-12H2,1-4H3,(H,28,35)/t14-,16-,18?,20?,21-,27-/m0/s1
InChIKeyMCZUGQIFUSUMQR-YNDQMPAUSA-N
XLogP0.86
TPSA141.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-N-methyl-1,3,11,12-tetraoxo-7-pentyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,4aR,5aS,12aR)-4-(dimethylamino)-7-[3-(dimethylamino)propyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91397651
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(methylaminomethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91603241
(4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(2-trimethylsilylethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90882994
(4S,4aS,5aR,12aS)-7-(5-chlorothiophen-2-yl)-4-(dimethylamino)-10,12a-dihydroxy-N-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91164647
(4R,4aR,5aS,12aR)-7-[3-(tert-butylamino)-3-oxopropyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91456387
(4R,4aR,5aS,12aR)-7-(2-cyclohexylethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91350345
(4S,4aS,5aR,12aS)-N-tert-butyl-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90718479
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[(propan-2-ylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90834549
(4aS,5aR,12aS)-4-(dimethylamino)-7-[[4-(dimethylamino)butylamino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123632153
4-(dimethylamino)-10,12a-dihydroxy-7-[[methoxy(methyl)amino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123641770
(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-pentyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91496855
(4S,4aS,5aR,12aS)-7-[(difluoromethoxyamino)methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91436596

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-N-methyl-1,3,11,12-tetraoxo-7-pentyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-N-methyl-1,3,11,12-tetraoxo-7-pentyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91027871) is (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-N-methyl-1,3,11,12-tetraoxo-7-pentyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-N-methyl-1,3,11,12-tetraoxo-7-pentyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-N-methyl-1,3,11,12-tetraoxo-7-pentyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CCCCCc1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(=O)NC)C(=O)[C@@]3(O)C(=O)C1C2=O.
What is the InChIKey of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-N-methyl-1,3,11,12-tetraoxo-7-pentyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is MCZUGQIFUSUMQR-YNDQMPAUSA-N. The full InChI is InChI=1S/C27H34N2O7/c1-5-6-7-8-13-9-10-17(30)19-15(13)11-14-12-16-21(29(3)4)23(32)20(26(35)28-2)25(34)27(16,36)24(33)18(14)22(19)31/h9-10,14,16,18,20-21,30,36H,5-8,11-12H2,1-4H3,(H,28,35)/t14-,16-,18?,20?,21-,27-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-N-methyl-1,3,11,12-tetraoxo-7-pentyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-N-methyl-1,3,11,12-tetraoxo-7-pentyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 498.58 g/mol, XLogP of 0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-N-methyl-1,3,11,12-tetraoxo-7-pentyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91027871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).