(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[5-[(2-fluoroethylamino)methyl]-2-(methylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C31H35FN4O7 — CID 90958276

IUPAC(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[5-[(2-fluoroethylamino)methyl]-2-(methylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCNc1ccc(CNCCF)cc1-c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C31H35FN4O7/c1-34-20-6-4-14(13-35-9-8-32)10-17(20)16-5-7-21(37)23-18(16)11-15-12-19-25(36(2)3)27(39)24(30(33)42)29(41)31(19,43)28(40)22(15)26(23)38/h4-7,10,15,19,22,24-25,34-35,37,43H,8-9,11-13H2,1-3H3,(H2,33,42)/t15-,19-,22?,24?,25-,31-/m0/s1
InChIKeyZBGUSSBZCMKUJI-FUEKLBLZSA-N
MW594.64 g/mol
LogP0.63
Rot. Bonds8

About (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[5-[(2-fluoroethylamino)methyl]-2-(methylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[5-[(2-fluoroethylamino)methyl]-2-(methylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90958276) has the molecular formula C31H35FN4O7 and a molecular weight of 594.64 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[5-[(2-fluoroethylamino)methyl]-2-(methylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[5-[(2-fluoroethylamino)methyl]-2-(methylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID90958276
Molecular FormulaC31H35FN4O7
Molecular Weight594.64 g/mol
Exact Mass594.25
IUPAC Name(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[5-[(2-fluoroethylamino)methyl]-2-(methylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCNc1ccc(CNCCF)cc1-c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C31H35FN4O7/c1-34-20-6-4-14(13-35-9-8-32)10-17(20)16-5-7-21(37)23-18(16)11-15-12-19-25(36(2)3)27(39)24(30(33)42)29(41)31(19,43)28(40)22(15)26(23)38/h4-7,10,15,19,22,24-25,34-35,37,43H,8-9,11-13H2,1-3H3,(H2,33,42)/t15-,19-,22?,24?,25-,31-/m0/s1
InChIKeyZBGUSSBZCMKUJI-FUEKLBLZSA-N
XLogP0.63
TPSA179.13 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.64
LogP ≤ 50.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[5-[(2-fluoroethylamino)methyl]-2-(methylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(4aS,5aR,12aS)-4-(dimethylamino)-7-[5-[(2-fluoroethylamino)methyl]-2-methoxyphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91104737
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[5-[(2-fluoroethylamino)methyl]-2-methoxyphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90894220
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[2-methoxy-5-(propylaminomethyl)phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91578853
4-(dimethylamino)-7-[5-[[2-(dimethylamino)ethylamino]methyl]-2-methoxyphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123230299
4-(dimethylamino)-7-[2-ethyl-5-[(2,2,2-trifluoroethylamino)methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123396523
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-(propylaminomethyl)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90846928
4-(dimethylamino)-10,12a-dihydroxy-7-[2-methoxy-5-[[2-(4-methylphenyl)ethylamino]methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123622887
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[2-methoxy-5-[(methoxyamino)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91529871
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[3-[[3-(dimethylamino)propylamino]methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91178286
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[3-[(2,2-dimethylpropylamino)methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91252202
(4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-[(propan-2-ylamino)methyl]phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91325356
ethyl 2-[[4-[(6aS,10R,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]methylamino]acetate
CID 91485265

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[5-[(2-fluoroethylamino)methyl]-2-(methylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[5-[(2-fluoroethylamino)methyl]-2-(methylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90958276) is (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[5-[(2-fluoroethylamino)methyl]-2-(methylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[5-[(2-fluoroethylamino)methyl]-2-(methylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[5-[(2-fluoroethylamino)methyl]-2-(methylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CNc1ccc(CNCCF)cc1-c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O.
What is the InChIKey of (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[5-[(2-fluoroethylamino)methyl]-2-(methylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is ZBGUSSBZCMKUJI-FUEKLBLZSA-N. The full InChI is InChI=1S/C31H35FN4O7/c1-34-20-6-4-14(13-35-9-8-32)10-17(20)16-5-7-21(37)23-18(16)11-15-12-19-25(36(2)3)27(39)24(30(33)42)29(41)31(19,43)28(40)22(15)26(23)38/h4-7,10,15,19,22,24-25,34-35,37,43H,8-9,11-13H2,1-3H3,(H2,33,42)/t15-,19-,22?,24?,25-,31-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[5-[(2-fluoroethylamino)methyl]-2-(methylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[5-[(2-fluoroethylamino)methyl]-2-(methylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 594.64 g/mol, XLogP of 0.63, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[5-[(2-fluoroethylamino)methyl]-2-(methylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90958276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).