(4S,4aS,5aR,12aS)-8-[(4-tert-butylpiperidin-1-yl)methyl]-4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C32H43N3O8 — CID 123537261

IUPAC(4S,4aS,5aR,12aS)-8-[(4-tert-butylpiperidin-1-yl)methyl]-4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCOc1c(CN2CCC(C(C)(C)C)CC2)cc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C32H43N3O8/c1-31(2,3)17-7-9-35(10-8-17)14-16-13-20(36)22-18(27(16)43-6)11-15-12-19-24(34(4)5)26(38)23(30(33)41)29(40)32(19,42)28(39)21(15)25(22)37/h13,15,17,19,21,23-24,36,42H,7-12,14H2,1-6H3,(H2,33,41)/t15-,19-,21?,23?,24-,32-/m0/s1
InChIKeyBSNRPIBJJHUWEK-RLHPGEGVSA-N
MW597.71 g/mol
LogP1.13
Rot. Bonds5

About (4S,4aS,5aR,12aS)-8-[(4-tert-butylpiperidin-1-yl)methyl]-4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-8-[(4-tert-butylpiperidin-1-yl)methyl]-4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123537261) has the molecular formula C32H43N3O8 and a molecular weight of 597.71 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-8-[(4-tert-butylpiperidin-1-yl)methyl]-4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aS)-8-[(4-tert-butylpiperidin-1-yl)methyl]-4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID123537261
Molecular FormulaC32H43N3O8
Molecular Weight597.71 g/mol
Exact Mass597.31
IUPAC Name(4S,4aS,5aR,12aS)-8-[(4-tert-butylpiperidin-1-yl)methyl]-4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCOc1c(CN2CCC(C(C)(C)C)CC2)cc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C32H43N3O8/c1-31(2,3)17-7-9-35(10-8-17)14-16-13-20(36)22-18(27(16)43-6)11-15-12-19-24(34(4)5)26(38)23(30(33)41)29(40)32(19,42)28(39)21(15)25(22)37/h13,15,17,19,21,23-24,36,42H,7-12,14H2,1-6H3,(H2,33,41)/t15-,19-,21?,23?,24-,32-/m0/s1
InChIKeyBSNRPIBJJHUWEK-RLHPGEGVSA-N
XLogP1.13
TPSA167.54 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.71
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aS)-8-[(4-tert-butylpiperidin-1-yl)methyl]-4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-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

(4S,4aS,5aR,12aS)-8-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123253348
(4S,4aS,5aR,12aS)-8-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123485019
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123766474
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-8-[[[(2R)-3-methylbutan-2-yl]amino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123448556
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-8-[[(2R)-2-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123454567
(4S,4aS,5aR,12aS)-8-[(cycloheptylmethylamino)methyl]-4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123362215
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-[(4-methylpiperidin-1-yl)methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123528721
(4S,4aS,5aR,12aS)-8-(azetidin-1-ylmethyl)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123568768
(4S,4aS,5aR,12aS)-8-[[(1-cyclopropylcyclopropyl)-methylamino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123558847
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-8-[[methyl(2-methylpropyl)amino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123990686
(4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-8-[(4,4-dimethylpiperidin-1-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123652353
(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-8-[(4,4-dimethylpiperidin-1-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123908237

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-8-[(4-tert-butylpiperidin-1-yl)methyl]-4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aS)-8-[(4-tert-butylpiperidin-1-yl)methyl]-4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123537261) is (4S,4aS,5aR,12aS)-8-[(4-tert-butylpiperidin-1-yl)methyl]-4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aS)-8-[(4-tert-butylpiperidin-1-yl)methyl]-4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aS)-8-[(4-tert-butylpiperidin-1-yl)methyl]-4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is COc1c(CN2CCC(C(C)(C)C)CC2)cc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O.
What is the InChIKey of (4S,4aS,5aR,12aS)-8-[(4-tert-butylpiperidin-1-yl)methyl]-4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is BSNRPIBJJHUWEK-RLHPGEGVSA-N. The full InChI is InChI=1S/C32H43N3O8/c1-31(2,3)17-7-9-35(10-8-17)14-16-13-20(36)22-18(27(16)43-6)11-15-12-19-24(34(4)5)26(38)23(30(33)41)29(40)32(19,42)28(39)21(15)25(22)37/h13,15,17,19,21,23-24,36,42H,7-12,14H2,1-6H3,(H2,33,41)/t15-,19-,21?,23?,24-,32-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aS)-8-[(4-tert-butylpiperidin-1-yl)methyl]-4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aS,5aR,12aS)-8-[(4-tert-butylpiperidin-1-yl)methyl]-4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 597.71 g/mol, XLogP of 1.13, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-8-[(4-tert-butylpiperidin-1-yl)methyl]-4-(dimethylamino)-10,12a-dihydroxy-7-methoxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123537261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).