(4S,4aS,5aR,12aR)-4-(azetidin-1-yl)-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-8-pyrrolidin-2-yl-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C27H29F3N4O6 — CID 138509470

IUPAC(4S,4aS,5aR,12aR)-4-(azetidin-1-yl)-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-8-pyrrolidin-2-yl-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILES[H]/N=C1\C(C(N)=O)=C(O)[C@@H](N2CCC2)[C@@H]2C[C@@H]3Cc4c(c(O)cc(C5CCCN5)c4C(F)(F)F)C(O)=C3C(=O)[C@]12O
InChIInChI=1S/C27H29F3N4O6/c28-27(29,30)19-11(14-3-1-4-33-14)9-15(35)17-12(19)7-10-8-13-20(34-5-2-6-34)22(37)18(25(32)39)23(31)26(13,40)24(38)16(10)21(17)36/h9-10,13-14,20,31,33,35-37,40H,1-8H2,(H2,32,39)/b31-23+/t10-,13-,14?,20-,26+/m0/s1
InChIKeyHWYPHUAWMALSDH-HIOGJYAXSA-N
MW562.55 g/mol
LogP2.00
Rot. Bonds3

About (4S,4aS,5aR,12aR)-4-(azetidin-1-yl)-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-8-pyrrolidin-2-yl-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4-(azetidin-1-yl)-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-8-pyrrolidin-2-yl-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 138509470) has the molecular formula C27H29F3N4O6 and a molecular weight of 562.55 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(azetidin-1-yl)-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-8-pyrrolidin-2-yl-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-4-(azetidin-1-yl)-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-8-pyrrolidin-2-yl-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID138509470
Molecular FormulaC27H29F3N4O6
Molecular Weight562.55 g/mol
Exact Mass562.20
IUPAC Name(4S,4aS,5aR,12aR)-4-(azetidin-1-yl)-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-8-pyrrolidin-2-yl-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILES[H]/N=C1\C(C(N)=O)=C(O)[C@@H](N2CCC2)[C@@H]2C[C@@H]3Cc4c(c(O)cc(C5CCCN5)c4C(F)(F)F)C(O)=C3C(=O)[C@]12O
InChIInChI=1S/C27H29F3N4O6/c28-27(29,30)19-11(14-3-1-4-33-14)9-15(35)17-12(19)7-10-8-13-20(34-5-2-6-34)22(37)18(25(32)39)23(31)26(13,40)24(38)16(10)21(17)36/h9-10,13-14,20,31,33,35-37,40H,1-8H2,(H2,32,39)/b31-23+/t10-,13-,14?,20-,26+/m0/s1
InChIKeyHWYPHUAWMALSDH-HIOGJYAXSA-N
XLogP2.00
TPSA180.20 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.55
LogP ≤ 52.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (4S,4aS,5aR,12aR)-4-(azetidin-1-yl)-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-8-pyrrolidin-2-yl-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(3R,6S,10R)-5-ethyl-7,10,13,15-tetrahydroxy-9-imino-11-oxo-17-pyrrolidin-2-yl-18-(trifluoromethyl)-5-azapentacyclo[10.8.0.03,6.03,10.014,19]icosa-7,12,14,16,18-pentaene-8-carboxamide
CID 162572727
(4S,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-4-(3-hydroxypropylamino)-3,12-dioxo-8-pyrrolidin-2-yl-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 73388190
(1S,4aR,11aR,12aS)-3-acetyl-1-amino-4,4a,6,7-tetrahydroxy-9-pyrrolidin-2-yl-10-(trifluoromethyl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 121288150
(4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-pyrrolidin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 138509419
(4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[[(2R)-3,3-dimethylbutan-2-yl]-methylamino]methyl]-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137103836
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-8-pyrrolidin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 56836224
4,7-bis(azetidin-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229760
(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
(4aR,12aS)-10-fluoro-4,4a,6,7-tetrahydroxy-3-methyl-9-pyrrolidin-2-yl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 138509315
(4S,4aS,5aR,12aR)-8-[(tert-butylamino)methyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 121287978
(4S,4aS,5aR,12aR)-9-[(3S)-3-amino-2-oxopiperidin-1-yl]-4-(dimethylamino)-7-fluoro-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 154471164
(4S,4aS,5aR,12aR)-4-amino-7-fluoro-1,10,11,12a-tetrahydroxy-8-(1-methylpyrrolidin-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 73387760

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4-(azetidin-1-yl)-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-8-pyrrolidin-2-yl-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-4-(azetidin-1-yl)-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-8-pyrrolidin-2-yl-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 138509470) is (4S,4aS,5aR,12aR)-4-(azetidin-1-yl)-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-8-pyrrolidin-2-yl-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-4-(azetidin-1-yl)-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-8-pyrrolidin-2-yl-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-4-(azetidin-1-yl)-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-8-pyrrolidin-2-yl-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is [H]/N=C1\C(C(N)=O)=C(O)[C@@H](N2CCC2)[C@@H]2C[C@@H]3Cc4c(c(O)cc(C5CCCN5)c4C(F)(F)F)C(O)=C3C(=O)[C@]12O.
What is the InChIKey of (4S,4aS,5aR,12aR)-4-(azetidin-1-yl)-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-8-pyrrolidin-2-yl-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is HWYPHUAWMALSDH-HIOGJYAXSA-N. The full InChI is InChI=1S/C27H29F3N4O6/c28-27(29,30)19-11(14-3-1-4-33-14)9-15(35)17-12(19)7-10-8-13-20(34-5-2-6-34)22(37)18(25(32)39)23(31)26(13,40)24(38)16(10)21(17)36/h9-10,13-14,20,31,33,35-37,40H,1-8H2,(H2,32,39)/b31-23+/t10-,13-,14?,20-,26+/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-4-(azetidin-1-yl)-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-8-pyrrolidin-2-yl-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-4-(azetidin-1-yl)-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-8-pyrrolidin-2-yl-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 562.55 g/mol, XLogP of 2.00, 3 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-4-(azetidin-1-yl)-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-8-pyrrolidin-2-yl-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 138509470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).