(4S,4aS,5aR,12aS)-8-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C30H34F3N3O7 — CID 123994099

IUPAC(4S,4aS,5aR,12aS)-8-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)cc(CN(CC5CC5)C5CC5)c(C(F)(F)F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C30H34F3N3O7/c1-35(2)23-17-8-13-7-16-20(24(38)19(13)26(40)29(17,43)27(41)21(25(23)39)28(34)42)18(37)9-14(22(16)30(31,32)33)11-36(15-5-6-15)10-12-3-4-12/h9,12-13,15,17,19,21,23,37,43H,3-8,10-11H2,1-2H3,(H2,34,42)/t13-,17-,19?,21?,23-,29-/m0/s1
InChIKeyJPYBVBPGHHBHPF-FAJXSSEYSA-N
MW605.61 g/mol
LogP1.26
Rot. Bonds7

About (4S,4aS,5aR,12aS)-8-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-8-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123994099) has the molecular formula C30H34F3N3O7 and a molecular weight of 605.61 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-8-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aS)-8-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID123994099
Molecular FormulaC30H34F3N3O7
Molecular Weight605.61 g/mol
Exact Mass605.23
IUPAC Name(4S,4aS,5aR,12aS)-8-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)cc(CN(CC5CC5)C5CC5)c(C(F)(F)F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C30H34F3N3O7/c1-35(2)23-17-8-13-7-16-20(24(38)19(13)26(40)29(17,43)27(41)21(25(23)39)28(34)42)18(37)9-14(22(16)30(31,32)33)11-36(15-5-6-15)10-12-3-4-12/h9,12-13,15,17,19,21,23,37,43H,3-8,10-11H2,1-2H3,(H2,34,42)/t13-,17-,19?,21?,23-,29-/m0/s1
InChIKeyJPYBVBPGHHBHPF-FAJXSSEYSA-N
XLogP1.26
TPSA158.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.61
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aS)-8-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aS,5aR,12aS)-8-[[cyclobutyl(ethyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123521109
(4S,4aS,5aR)-7-chloro-8-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123340761
(4S,4aS,5aR,12aS)-8-[[cyclopropylmethyl(2-propan-2-yloxyethyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123281743
(4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[ethyl(oxolan-3-ylmethyl)amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123422692
(4S,4aS,5aR,12aS)-8-[[cyclopropylmethyl(methyl)amino]methyl]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123688199
8-[[cyclopropyl(2,2-dimethylpropyl)amino]methyl]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91230056
(4S,4aS,5aR,12aS)-8-(butylaminomethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123589325
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-8-[[(1-methylcyclobutyl)amino]methyl]-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123512512
(4S,4aS,5aR,12aS)-8-[(benzylamino)methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123436025
(4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[(3,3-dimethylpiperidin-1-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123651712
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-8-[[(1-methylcyclohexyl)methylamino]methyl]-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123841837
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-8-[[(2S)-2-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123754225

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-8-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aS)-8-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123994099) is (4S,4aS,5aR,12aS)-8-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aS)-8-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aS)-8-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)cc(CN(CC5CC5)C5CC5)c(C(F)(F)F)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,12aS)-8-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is JPYBVBPGHHBHPF-FAJXSSEYSA-N. The full InChI is InChI=1S/C30H34F3N3O7/c1-35(2)23-17-8-13-7-16-20(24(38)19(13)26(40)29(17,43)27(41)21(25(23)39)28(34)42)18(37)9-14(22(16)30(31,32)33)11-36(15-5-6-15)10-12-3-4-12/h9,12-13,15,17,19,21,23,37,43H,3-8,10-11H2,1-2H3,(H2,34,42)/t13-,17-,19?,21?,23-,29-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aS)-8-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aS,5aR,12aS)-8-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 605.61 g/mol, XLogP of 1.26, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-8-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(trifluoromethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123994099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).