(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[(3S)-3-(methylamino)-2-oxopiperidin-1-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C27H31FN4O8 — CID 71080384

IUPAC(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[(3S)-3-(methylamino)-2-oxopiperidin-1-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN[C@H]1CCCN(c2cc(F)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)C1=O
InChIInChI=1S/C27H31FN4O8/c1-30-14-5-4-6-32(26(14)39)15-9-13(28)11-7-10-8-12-19(31(2)3)22(35)18(25(29)38)24(37)27(12,40)23(36)16(10)21(34)17(11)20(15)33/h9-10,12,14,19,30,33-34,37,40H,4-8H2,1-3H3,(H2,29,38)/t10-,12-,14-,19-,27-/m0/s1
InChIKeyIAFFDPBFDKUBQB-OAHAOFKGSA-N
MW558.56 g/mol
LogP-0.18
Rot. Bonds4

About (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[(3S)-3-(methylamino)-2-oxopiperidin-1-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[(3S)-3-(methylamino)-2-oxopiperidin-1-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 71080384) has the molecular formula C27H31FN4O8 and a molecular weight of 558.56 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[(3S)-3-(methylamino)-2-oxopiperidin-1-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[(3S)-3-(methylamino)-2-oxopiperidin-1-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID71080384
Molecular FormulaC27H31FN4O8
Molecular Weight558.56 g/mol
Exact Mass558.21
IUPAC Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[(3S)-3-(methylamino)-2-oxopiperidin-1-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN[C@H]1CCCN(c2cc(F)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)C1=O
InChIInChI=1S/C27H31FN4O8/c1-30-14-5-4-6-32(26(14)39)15-9-13(28)11-7-10-8-12-19(31(2)3)22(35)18(25(29)38)24(37)27(12,40)23(36)16(10)21(34)17(11)20(15)33/h9-10,12,14,19,30,33-34,37,40H,4-8H2,1-3H3,(H2,29,38)/t10-,12-,14-,19-,27-/m0/s1
InChIKeyIAFFDPBFDKUBQB-OAHAOFKGSA-N
XLogP-0.18
TPSA193.73 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.56
LogP ≤ 5-0.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[(3S)-3-(methylamino)-2-oxopiperidin-1-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(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)-9-(cyclohexanecarbonylamino)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 153170656
(4S,12aR)-9-amino-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-pyrrolidin-1-ylacetyl chloride;dihydrochloride
CID 159685007
(12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 171037000
(4S,4aS,5aR,12aR)-7-amino-4-(dimethylamino)-8-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67815253
(2R)-N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]pyrrolidine-2-carboxamide
CID 56950150
(2S)-N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylazetidine-2-carboxamide;methanesulfonic acid
CID 56949886
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,9,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 91810538
(4S,4aS,5aR,12aR)-9-(3-cyclopentylpropanoylamino)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 148737516
(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229804
(6aR,7aS,8S,11aR)-8-(dimethylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-9,12-dioxo-4-pyrrolidin-1-yl-2,3,4,6,6a,7,7a,8-octahydro-1H-anthra[2,3-g]quinoline-10-carboxamide
CID 121288140
(4S,4aS,5aR,12aR)-9-[2-(tert-butylamino)ethylamino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;trihydrochloride
CID 56949740

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[(3S)-3-(methylamino)-2-oxopiperidin-1-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[(3S)-3-(methylamino)-2-oxopiperidin-1-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 71080384) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[(3S)-3-(methylamino)-2-oxopiperidin-1-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[(3S)-3-(methylamino)-2-oxopiperidin-1-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[(3S)-3-(methylamino)-2-oxopiperidin-1-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN[C@H]1CCCN(c2cc(F)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)C1=O.
What is the InChIKey of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[(3S)-3-(methylamino)-2-oxopiperidin-1-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is IAFFDPBFDKUBQB-OAHAOFKGSA-N. The full InChI is InChI=1S/C27H31FN4O8/c1-30-14-5-4-6-32(26(14)39)15-9-13(28)11-7-10-8-12-19(31(2)3)22(35)18(25(29)38)24(37)27(12,40)23(36)16(10)21(34)17(11)20(15)33/h9-10,12,14,19,30,33-34,37,40H,4-8H2,1-3H3,(H2,29,38)/t10-,12-,14-,19-,27-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[(3S)-3-(methylamino)-2-oxopiperidin-1-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[(3S)-3-(methylamino)-2-oxopiperidin-1-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 558.56 g/mol, XLogP of -0.18, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[(3S)-3-(methylamino)-2-oxopiperidin-1-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 71080384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).