(4S,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C32H34F3N5O9 — CID 91610140

IUPAC(4S,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1cc(CNC(=O)Nc2ccc(OC(F)(F)F)cc2)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C32H34F3N5O9/c1-39(2)19-11-14(12-37-30(47)38-15-5-7-16(8-6-15)49-32(33,34)35)24(41)21-17(19)9-13-10-18-23(40(3)4)26(43)22(29(36)46)28(45)31(18,48)27(44)20(13)25(21)42/h5-8,11,13,18,20,22-23,41,48H,9-10,12H2,1-4H3,(H2,36,46)(H2,37,38,47)/t13?,18?,20?,22?,23-,31-/m0/s1
InChIKeyQOJPAAKJSYGNNG-WBPGWFNQSA-N
MW689.64 g/mol
LogP1.15
Rot. Bonds7

About (4S,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91610140) has the molecular formula C32H34F3N5O9 and a molecular weight of 689.64 g/mol. Its IUPAC name is (4S,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID91610140
Molecular FormulaC32H34F3N5O9
Molecular Weight689.64 g/mol
Exact Mass689.23
IUPAC Name(4S,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1cc(CNC(=O)Nc2ccc(OC(F)(F)F)cc2)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C32H34F3N5O9/c1-39(2)19-11-14(12-37-30(47)38-15-5-7-16(8-6-15)49-32(33,34)35)24(41)21-17(19)9-13-10-18-23(40(3)4)26(43)22(29(36)46)28(45)31(18,48)27(44)20(13)25(21)42/h5-8,11,13,18,20,22-23,41,48H,9-10,12H2,1-4H3,(H2,36,46)(H2,37,38,47)/t13?,18?,20?,22?,23-,31-/m0/s1
InChIKeyQOJPAAKJSYGNNG-WBPGWFNQSA-N
XLogP1.15
TPSA208.67 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.64
LogP ≤ 51.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (4S,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123472393
(4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[(2-fluoroethylamino)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91359935
(4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[(4-methoxyphenyl)methylamino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90788249
(4S,4aS,5aR,12aS)-9-[(2-aminopropylamino)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91115461
(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(propan-2-ylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90859033
(4S,4aS,5aR,12aS)-9-[[2-(tert-butylcarbamoyl)hydrazinyl]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91305892
(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(1,1,1-trifluorobutan-2-ylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90685626
(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
4,7-bis(dimethylamino)-10,12a-dihydroxy-9-(methoxymethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123977896
(4aS,5aR,12aS)-9-[(benzylamino)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91264581
(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[(3-methylbutylamino)methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90968415
(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90804327

Frequently Asked Questions

What is the IUPAC name of (4S,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91610140) is (4S,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)c1cc(CNC(=O)Nc2ccc(OC(F)(F)F)cc2)c(O)c2c1CC1CC3[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,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is QOJPAAKJSYGNNG-WBPGWFNQSA-N. The full InChI is InChI=1S/C32H34F3N5O9/c1-39(2)19-11-14(12-37-30(47)38-15-5-7-16(8-6-15)49-32(33,34)35)24(41)21-17(19)9-13-10-18-23(40(3)4)26(43)22(29(36)46)28(45)31(18,48)27(44)20(13)25(21)42/h5-8,11,13,18,20,22-23,41,48H,9-10,12H2,1-4H3,(H2,36,46)(H2,37,38,47)/t13?,18?,20?,22?,23-,31-/m0/s1.
What are the key properties of (4S,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 689.64 g/mol, XLogP of 1.15, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91610140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).