(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[5-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]furan-2-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C38H42FN5O8 — CID 91271239

IUPAC(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[5-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]furan-2-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1cc(-c2ccc(CN3CCN(c4ccccc4F)CC3)o2)c(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/C38H42FN5O8/c1-41(2)26-17-22(27-10-9-20(52-27)18-43-11-13-44(14-12-43)25-8-6-5-7-24(25)39)32(45)29-21(26)15-19-16-23-31(42(3)4)34(47)30(37(40)50)36(49)38(23,51)35(48)28(19)33(29)46/h5-10,17,19,23,28,30-31,45,51H,11-16,18H2,1-4H3,(H2,40,50)/t19-,23-,28?,30?,31-,38+/m0/s1
InChIKeyBCXALEHAKQVYBG-VWGXAQGXSA-N
MW715.78 g/mol
LogP1.65
Rot. Bonds7

About (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[5-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]furan-2-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[5-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]furan-2-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91271239) has the molecular formula C38H42FN5O8 and a molecular weight of 715.78 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[5-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]furan-2-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[5-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]furan-2-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID91271239
Molecular FormulaC38H42FN5O8
Molecular Weight715.78 g/mol
Exact Mass715.30
IUPAC Name(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[5-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]furan-2-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1cc(-c2ccc(CN3CCN(c4ccccc4F)CC3)o2)c(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/C38H42FN5O8/c1-41(2)26-17-22(27-10-9-20(52-27)18-43-11-13-44(14-12-43)25-8-6-5-7-24(25)39)32(45)29-21(26)15-19-16-23-31(42(3)4)34(47)30(37(40)50)36(49)38(23,51)35(48)28(19)33(29)46/h5-10,17,19,23,28,30-31,45,51H,11-16,18H2,1-4H3,(H2,40,50)/t19-,23-,28?,30?,31-,38+/m0/s1
InChIKeyBCXALEHAKQVYBG-VWGXAQGXSA-N
XLogP1.65
TPSA177.93 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.78
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[5-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]furan-2-yl]-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)-4,7-bis(dimethylamino)-9-[5-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]furan-2-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123310288
(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[5-[[4-(2-hydroxyethyl)cyclohexyl]methyl]furan-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90690678
(4S,4aS,5aR,12aS)-9-[(4-benzylpiperazin-1-yl)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90765805
(4R,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10231420
4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123713255
(4S,4aS,5aR,12aS)-9-(1,3-dihydroisoindol-2-ylmethyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91563421
(4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(piperidin-1-ylmethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91048990
(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[[(2-fluorophenyl)methylamino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90913677
(4S,4aR,5aR,12aS)-9-(1,3-benzodioxol-5-yl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123297906
(4S,12aS)-4,7-bis(dimethylamino)-9-(3,5-dimethylphenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91133781
(7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-diazonium
CID 123625214
(4R,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-ethyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91023197

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[5-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]furan-2-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[5-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]furan-2-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91271239) is (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[5-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]furan-2-yl]-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,12aR)-4,7-bis(dimethylamino)-9-[5-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]furan-2-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[5-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]furan-2-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)c1cc(-c2ccc(CN3CCN(c4ccccc4F)CC3)o2)c(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,12aR)-4,7-bis(dimethylamino)-9-[5-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]furan-2-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is BCXALEHAKQVYBG-VWGXAQGXSA-N. The full InChI is InChI=1S/C38H42FN5O8/c1-41(2)26-17-22(27-10-9-20(52-27)18-43-11-13-44(14-12-43)25-8-6-5-7-24(25)39)32(45)29-21(26)15-19-16-23-31(42(3)4)34(47)30(37(40)50)36(49)38(23,51)35(48)28(19)33(29)46/h5-10,17,19,23,28,30-31,45,51H,11-16,18H2,1-4H3,(H2,40,50)/t19-,23-,28?,30?,31-,38+/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[5-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]furan-2-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[5-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]furan-2-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 715.78 g/mol, XLogP of 1.65, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[5-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]furan-2-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91271239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).