(4S,4aS,5aS,12aR)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-4a-methyl-4-(methylamino)-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide

C27H35N3O7 — CID 126548097

IUPAC(4S,4aS,5aS,12aR)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-4a-methyl-4-(methylamino)-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide
SMILESCN[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(CNCC(C)(C)C)c4O)C[C@H]3C[C@@]12C
InChIInChI=1S/C27H35N3O7/c1-25(2,3)11-30-10-13-7-6-12-8-14-9-26(4)21(29-5)20(33)17(24(28)36)23(35)27(26,37)22(34)16(14)19(32)15(12)18(13)31/h6-7,14,21,29-32,35,37H,8-11H2,1-5H3,(H2,28,36)/t14-,21+,26-,27-/m0/s1
InChIKeyLPJLEHLDTSFDCW-SWBZSZNZSA-N
MW513.59 g/mol
LogP1.15
Rot. Bonds5

About (4S,4aS,5aS,12aR)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-4a-methyl-4-(methylamino)-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide

(4S,4aS,5aS,12aR)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-4a-methyl-4-(methylamino)-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide (PubChem CID 126548097) has the molecular formula C27H35N3O7 and a molecular weight of 513.59 g/mol. Its IUPAC name is (4S,4aS,5aS,12aR)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-4a-methyl-4-(methylamino)-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aS,12aR)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-4a-methyl-4-(methylamino)-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide
PubChem CID126548097
Molecular FormulaC27H35N3O7
Molecular Weight513.59 g/mol
Exact Mass513.25
IUPAC Name(4S,4aS,5aS,12aR)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-4a-methyl-4-(methylamino)-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide
SMILESCN[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(CNCC(C)(C)C)c4O)C[C@H]3C[C@@]12C
InChIInChI=1S/C27H35N3O7/c1-25(2,3)11-30-10-13-7-6-12-8-14-9-26(4)21(29-5)20(33)17(24(28)36)23(35)27(26,37)22(34)16(14)19(32)15(12)18(13)31/h6-7,14,21,29-32,35,37H,8-11H2,1-5H3,(H2,28,36)/t14-,21+,26-,27-/m0/s1
InChIKeyLPJLEHLDTSFDCW-SWBZSZNZSA-N
XLogP1.15
TPSA182.21 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.59
LogP ≤ 51.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

4-(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54719138
(4aS,5aR,12aR)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647786
(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-4a-methyl-3,12-dioxo-9-[(2,2,3,3,3-pentafluoropropylamino)methyl]-4,5,5a,6-tetrahydrotetracene-2-carboxamide
CID 59653892
3-[(2R,3S,4aR)-3-[1-(dimethylamino)-2-hydroxyethyl]-7-[(2,2-dimethylpropylamino)methyl]-2,8,9-trihydroxy-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-2-methyl-3-oxopropanamide
CID 88940541
(4S,4aS,5aS,12aR)-4-(dimethylamino)-7,9-bis[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 140505542
(4S,4aS,5aS,12aR)-4-[ethyl(methyl)amino]-1,10,11,12a-tetrahydroxy-4a-methyl-8-(1-methylpyrrolidin-2-yl)-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide
CID 138509346
(12aR)-7-(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 166139510
4-[(5aS,6aS,7R,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-6a-methyl-8,11-dioxo-5,5a,6,7-tetrahydrotetracen-2-yl]benzoic acid
CID 89490166
(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[(ethoxyamino)methyl]-1,10,11-trihydroxy-12a-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 163633389
(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59653983
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(piperidin-4-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 118085380
1,10,11-trihydroxy-3,12-dioxo-9-[(3,3,3-trifluoropropylamino)methyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 70801795

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aS,12aR)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-4a-methyl-4-(methylamino)-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aS,12aR)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-4a-methyl-4-(methylamino)-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide (CID 126548097) is (4S,4aS,5aS,12aR)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-4a-methyl-4-(methylamino)-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aS,12aR)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-4a-methyl-4-(methylamino)-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aS,12aR)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-4a-methyl-4-(methylamino)-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide is CN[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(CNCC(C)(C)C)c4O)C[C@H]3C[C@@]12C.
What is the InChIKey of (4S,4aS,5aS,12aR)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-4a-methyl-4-(methylamino)-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide?
The InChIKey is LPJLEHLDTSFDCW-SWBZSZNZSA-N. The full InChI is InChI=1S/C27H35N3O7/c1-25(2,3)11-30-10-13-7-6-12-8-14-9-26(4)21(29-5)20(33)17(24(28)36)23(35)27(26,37)22(34)16(14)19(32)15(12)18(13)31/h6-7,14,21,29-32,35,37H,8-11H2,1-5H3,(H2,28,36)/t14-,21+,26-,27-/m0/s1.
What are the key properties of (4S,4aS,5aS,12aR)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-4a-methyl-4-(methylamino)-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide?
(4S,4aS,5aS,12aR)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-4a-methyl-4-(methylamino)-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide has a molecular weight of 513.59 g/mol, XLogP of 1.15, 5 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aS,12aR)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-4a-methyl-4-(methylamino)-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 126548097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).