(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

C27H38Cl3FN4O7 — CID 56949740

IUPAC(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
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(NCCNC(C)(C)C)cc(F)c4C[C@H]3C[C@@H]12.Cl.Cl.Cl
InChIInChI=1S/C27H35FN4O7.3ClH/c1-26(2,3)31-7-6-30-15-10-14(28)12-8-11-9-13-19(32(4)5)22(35)18(25(29)38)24(37)27(13,39)23(36)16(11)21(34)17(12)20(15)33;;;/h10-11,13,19,30-31,33-34,37,39H,6-9H2,1-5H3,(H2,29,38);3*1H/t11-,13-,19-,27-;;;/m0.../s1
InChIKeyUBEQPNAIKCVZDA-USLDWUGNSA-N
MW655.98 g/mol
LogP2.17
Rot. Bonds6

About (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

(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 (PubChem CID 56949740) has the molecular formula C27H38Cl3FN4O7 and a molecular weight of 655.98 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID56949740
Molecular FormulaC27H38Cl3FN4O7
Molecular Weight655.98 g/mol
Exact Mass654.18
IUPAC Name(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
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(NCCNC(C)(C)C)cc(F)c4C[C@H]3C[C@@H]12.Cl.Cl.Cl
InChIInChI=1S/C27H35FN4O7.3ClH/c1-26(2,3)31-7-6-30-15-10-14(28)12-8-11-9-13-19(32(4)5)22(35)18(25(29)38)24(37)27(13,39)23(36)16(11)21(34)17(12)20(15)33;;;/h10-11,13,19,30-31,33-34,37,39H,6-9H2,1-5H3,(H2,29,38);3*1H/t11-,13-,19-,27-;;;/m0.../s1
InChIKeyUBEQPNAIKCVZDA-USLDWUGNSA-N
XLogP2.17
TPSA185.45 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.98
LogP ≤ 52.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(4S,4aS,5aR,12aR)-9-[(2-anilinoacetyl)amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride
CID 56951354
(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,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
(4S)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
CID 69477179
(4R,4aR,5aR,12aS)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 99866625
(4R,12aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 118913008
(4aS,5aR,12aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59979705
(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
(4aS,5aR,12aR)-9-[(tert-butylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59725509
(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
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]pyridine-2-carboxamide
CID 56950429
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[(3-methylbenzoyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 71076402

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(NCCNC(C)(C)C)cc(F)c4C[C@H]3C[C@@H]12.Cl.Cl.Cl.
What is the InChIKey of (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?
The InChIKey is UBEQPNAIKCVZDA-USLDWUGNSA-N. The full InChI is InChI=1S/C27H35FN4O7.3ClH/c1-26(2,3)31-7-6-30-15-10-14(28)12-8-11-9-13-19(32(4)5)22(35)18(25(29)38)24(37)27(13,39)23(36)16(11)21(34)17(12)20(15)33;;;/h10-11,13,19,30-31,33-34,37,39H,6-9H2,1-5H3,(H2,29,38);3*1H/t11-,13-,19-,27-;;;/m0.../s1.
What are the key properties of (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?
(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 has a molecular weight of 655.98 g/mol, XLogP of 2.17, 6 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 56949740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).