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

C32H35FN4O7 — CID 91459525

IUPAC(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(CN5CCN(c6ccc(F)cc6)CC5)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C32H35FN4O7/c1-35(2)26-21-14-17-13-20-16(15-36-9-11-37(12-10-36)19-6-4-18(33)5-7-19)3-8-22(38)24(20)27(39)23(17)29(41)32(21,44)30(42)25(28(26)40)31(34)43/h3-8,17,21,23,25-26,38,44H,9-15H2,1-2H3,(H2,34,43)/t17-,21-,23?,25?,26-,32-/m0/s1
InChIKeyCKZUTLQPUFXJLP-DBSCUVQISA-N
MW606.65 g/mol
LogP0.33
Rot. Bonds5

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

(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91459525) has the molecular formula C32H35FN4O7 and a molecular weight of 606.65 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-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-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID91459525
Molecular FormulaC32H35FN4O7
Molecular Weight606.65 g/mol
Exact Mass606.25
IUPAC Name(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(CN5CCN(c6ccc(F)cc6)CC5)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C32H35FN4O7/c1-35(2)26-21-14-17-13-20-16(15-36-9-11-37(12-10-36)19-6-4-18(33)5-7-19)3-8-22(38)24(20)27(39)23(17)29(41)32(21,44)30(42)25(28(26)40)31(34)43/h3-8,17,21,23,25-26,38,44H,9-15H2,1-2H3,(H2,34,43)/t17-,21-,23?,25?,26-,32-/m0/s1
InChIKeyCKZUTLQPUFXJLP-DBSCUVQISA-N
XLogP0.33
TPSA161.55 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.65
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide;hydrochloride
CID 44246707
(4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-[(N-methylanilino)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
CID 54728959
CID 54575046
CID 54575046
(4S,4As,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 53315082
(4R,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 44246708
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(4-fluorophenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 9827591
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[4-[[(3-fluorophenyl)methylamino]methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10031909
(4S,4aS,5aR,12aS)-7-(2,4-difluorophenyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10119065
(4S,4aS,5aR,12aS)-9-(acetamidomethyl)-4-(dimethylamino)-7-(4-fluorophenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10120963
(4S,4aS,5aR,12aS)-9-(aminomethyl)-4-(dimethylamino)-7-(4-fluorophenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10208985
(4S,4aS,5aR,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 10233670
(4R,4aR,5aS,12aR)-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 10327290

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-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-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91459525) is (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-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-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-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-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(CN5CCN(c6ccc(F)cc6)CC5)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is CKZUTLQPUFXJLP-DBSCUVQISA-N. The full InChI is InChI=1S/C32H35FN4O7/c1-35(2)26-21-14-17-13-20-16(15-36-9-11-37(12-10-36)19-6-4-18(33)5-7-19)3-8-22(38)24(20)27(39)23(17)29(41)32(21,44)30(42)25(28(26)40)31(34)43/h3-8,17,21,23,25-26,38,44H,9-15H2,1-2H3,(H2,34,43)/t17-,21-,23?,25?,26-,32-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 606.65 g/mol, XLogP of 0.33, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91459525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).