(4S)-7-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

C32H39N3O6 — CID 70790686

IUPAC(4S)-7-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)C2C(=O)C3=C(O)c4c(O)ccc(C5=CCN(C6CCCCC6)CC5)c4CC3CC21
InChIInChI=1S/C32H39N3O6/c1-34(2)27-21-15-17-14-20-19(16-10-12-35(13-11-16)18-6-4-3-5-7-18)8-9-22(36)24(20)28(37)23(17)29(38)25(21)30(39)26(31(27)40)32(33)41/h8-10,17-18,21,25,27,36-37,40H,3-7,11-15H2,1-2H3,(H2,33,41)/t17?,21?,25?,27-/m0/s1
InChIKeyVYFQEZVUGRXOHY-NJDVJRLUSA-N
MW561.68 g/mol
LogP3.27
Rot. Bonds4

About (4S)-7-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

(4S)-7-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (PubChem CID 70790686) has the molecular formula C32H39N3O6 and a molecular weight of 561.68 g/mol. Its IUPAC name is (4S)-7-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S)-7-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
PubChem CID70790686
Molecular FormulaC32H39N3O6
Molecular Weight561.68 g/mol
Exact Mass561.28
IUPAC Name(4S)-7-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)C2C(=O)C3=C(O)c4c(O)ccc(C5=CCN(C6CCCCC6)CC5)c4CC3CC21
InChIInChI=1S/C32H39N3O6/c1-34(2)27-21-15-17-14-20-19(16-10-12-35(13-11-16)18-6-4-3-5-7-18)8-9-22(36)24(20)28(37)23(17)29(38)25(21)30(39)26(31(27)40)32(33)41/h8-10,17-18,21,25,27,36-37,40H,3-7,11-15H2,1-2H3,(H2,33,41)/t17?,21?,25?,27-/m0/s1
InChIKeyVYFQEZVUGRXOHY-NJDVJRLUSA-N
XLogP3.27
TPSA144.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.68
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4S)-7-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 59037002
(4S,4aR,5aR)-4-(dimethylamino)-7-(2-ethyl-5-formylphenyl)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 89074557
(4S)-7-[(4-cyanopiperidin-1-yl)methyl]-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 70796666
4-(dimethylamino)-3,10,11-trihydroxy-7-(4-methylpentyl)-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 158516644
N-[4-[(10S)-8-carbamoyl-10-(dimethylamino)-4,5,9-trihydroxy-6,7-dioxo-6a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 89278684
9-carbamoyl-4,7-bis(dimethylamino)-1,8,12-trihydroxy-10,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracene-2-carboxylic acid
CID 77469106
4,7-bis(dimethylamino)-3,10,11-trihydroxy-9-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 147551599
(4S)-9-amino-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 154504886
(4S,4aR,5aR)-4-(dimethylamino)-3,12,13-trihydroxy-1,14-dioxo-4,4a,5,5a,6,14a-hexahydropentacene-2-carboxamide
CID 163728857
tert-butyl 4-(5-carbamoyl-4,17,19-trihydroxy-8-methylidene-2,6-dioxo-14-tetracyclo[9.8.0.03,9.013,18]nonadeca-1(19),4,13,15,17-pentaenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 88978783
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[1-[2-(dimethylamino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54749643
(4S,5aR)-4-[ethyl(methyl)amino]-3,10,11-trihydroxy-1,12-dioxo-8-(pyrrolidin-1-ylmethyl)-7-(trifluoromethoxy)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 138509365

Frequently Asked Questions

What is the IUPAC name of (4S)-7-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S)-7-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (CID 70790686) is (4S)-7-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S)-7-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S)-7-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)C2C(=O)C3=C(O)c4c(O)ccc(C5=CCN(C6CCCCC6)CC5)c4CC3CC21.
What is the InChIKey of (4S)-7-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The InChIKey is VYFQEZVUGRXOHY-NJDVJRLUSA-N. The full InChI is InChI=1S/C32H39N3O6/c1-34(2)27-21-15-17-14-20-19(16-10-12-35(13-11-16)18-6-4-3-5-7-18)8-9-22(36)24(20)28(37)23(17)29(38)25(21)30(39)26(31(27)40)32(33)41/h8-10,17-18,21,25,27,36-37,40H,3-7,11-15H2,1-2H3,(H2,33,41)/t17?,21?,25?,27-/m0/s1.
What are the key properties of (4S)-7-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
(4S)-7-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide has a molecular weight of 561.68 g/mol, XLogP of 3.27, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 70790686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).