(4S,4aS,5aR,12aR)-8-[(2S)-1-benzylpyrrolidin-2-yl]-4-(diethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C35H38F3N3O7 — CID 167335981

IUPAC(4S,4aS,5aR,12aR)-8-[(2S)-1-benzylpyrrolidin-2-yl]-4-(diethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCN(CC)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cc([C@@H]5CCCN5Cc5ccccc5)c(C(F)(F)F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C35H38F3N3O7/c1-3-40(4-2)28-21-14-18-13-20-25(29(43)24(18)31(45)34(21,48)32(46)26(30(28)44)33(39)47)23(42)15-19(27(20)35(36,37)38)22-11-8-12-41(22)16-17-9-6-5-7-10-17/h5-7,9-10,15,18,21-22,28,42-43,46,48H,3-4,8,11-14,16H2,1-2H3,(H2,39,47)/t18-,21-,22-,28-,34-/m0/s1
InChIKeyRHRKOXYBOOROCI-XPWODDBMSA-N
MW669.70 g/mol
LogP4.10
Rot. Bonds7

About (4S,4aS,5aR,12aR)-8-[(2S)-1-benzylpyrrolidin-2-yl]-4-(diethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-8-[(2S)-1-benzylpyrrolidin-2-yl]-4-(diethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 167335981) has the molecular formula C35H38F3N3O7 and a molecular weight of 669.70 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-8-[(2S)-1-benzylpyrrolidin-2-yl]-4-(diethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-8-[(2S)-1-benzylpyrrolidin-2-yl]-4-(diethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID167335981
Molecular FormulaC35H38F3N3O7
Molecular Weight669.70 g/mol
Exact Mass669.27
IUPAC Name(4S,4aS,5aR,12aR)-8-[(2S)-1-benzylpyrrolidin-2-yl]-4-(diethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCN(CC)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cc([C@@H]5CCCN5Cc5ccccc5)c(C(F)(F)F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C35H38F3N3O7/c1-3-40(4-2)28-21-14-18-13-20-25(29(43)24(18)31(45)34(21,48)32(46)26(30(28)44)33(39)47)23(42)15-19(27(20)35(36,37)38)22-11-8-12-41(22)16-17-9-6-5-7-10-17/h5-7,9-10,15,18,21-22,28,42-43,46,48H,3-4,8,11-14,16H2,1-2H3,(H2,39,47)/t18-,21-,22-,28-,34-/m0/s1
InChIKeyRHRKOXYBOOROCI-XPWODDBMSA-N
XLogP4.10
TPSA164.63 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.70
LogP ≤ 54.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4S,4aS,5aR,12aR)-8-[(2S)-1-benzylpyrrolidin-2-yl]-4-(diethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[1-(2-fluoroethyl)pyrrolidin-2-yl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 56836289
(4S,4aS,5aR,12aR)-8-[[cyclopropylmethyl-(2-methyl-2-phenylpropyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67817661
(5R,9S,10S,12R)-9-(diethylamino)-2,5,6,25-tetrahydroxy-16,21-dimethyl-4,8-dioxo-16,21-diazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-1(25),2,6,14,23-pentaene-7-carboxamide
CID 73388192
(4S,4aS,5aR,12aR)-8-[[cyclopropyl(ethyl)amino]methyl]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67816351
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-8-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride
CID 72713201
(4S,4aS,5aR,12aR)-8-[(cyclopentylmethylamino)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67817440
(4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67816113
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[(3-methylazetidin-1-yl)methyl]-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67815880
(4S,4aS,5aR,12aR)-8-[[2-cyclohexylethyl(methyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67817282
(4S,4aS,5aR,12aR)-8-[[butyl(methyl)amino]methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67817402
(4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-(1-propan-2-ylpyrrolidin-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 56836580
(4S,4aS,5aR,12aR)-8-[[benzyl(propyl)amino]methyl]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67814777

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-8-[(2S)-1-benzylpyrrolidin-2-yl]-4-(diethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-8-[(2S)-1-benzylpyrrolidin-2-yl]-4-(diethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 167335981) is (4S,4aS,5aR,12aR)-8-[(2S)-1-benzylpyrrolidin-2-yl]-4-(diethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-8-[(2S)-1-benzylpyrrolidin-2-yl]-4-(diethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-8-[(2S)-1-benzylpyrrolidin-2-yl]-4-(diethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCN(CC)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cc([C@@H]5CCCN5Cc5ccccc5)c(C(F)(F)F)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,12aR)-8-[(2S)-1-benzylpyrrolidin-2-yl]-4-(diethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is RHRKOXYBOOROCI-XPWODDBMSA-N. The full InChI is InChI=1S/C35H38F3N3O7/c1-3-40(4-2)28-21-14-18-13-20-25(29(43)24(18)31(45)34(21,48)32(46)26(30(28)44)33(39)47)23(42)15-19(27(20)35(36,37)38)22-11-8-12-41(22)16-17-9-6-5-7-10-17/h5-7,9-10,15,18,21-22,28,42-43,46,48H,3-4,8,11-14,16H2,1-2H3,(H2,39,47)/t18-,21-,22-,28-,34-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-8-[(2S)-1-benzylpyrrolidin-2-yl]-4-(diethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-8-[(2S)-1-benzylpyrrolidin-2-yl]-4-(diethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 669.70 g/mol, XLogP of 4.10, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-8-[(2S)-1-benzylpyrrolidin-2-yl]-4-(diethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 167335981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).