(4aS,5aR,12aS)-9-[(2-tert-butyl-4-chlorophenyl)carbamoylamino]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C32H35ClN4O8 — CID 91266447

IUPAC(4aS,5aR,12aS)-9-[(2-tert-butyl-4-chlorophenyl)carbamoylamino]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1cc(NC(=O)Nc2ccc(Cl)cc2C(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C32H35ClN4O8/c1-31(2,3)17-11-15(33)6-7-18(17)35-30(44)36-19-12-20(37(4)5)16-9-13-8-14-10-21(38)24(29(34)43)28(42)32(14,45)27(41)22(13)26(40)23(16)25(19)39/h6-7,11-14,22,24,39,45H,8-10H2,1-5H3,(H2,34,43)(H2,35,36,44)/t13-,14+,22?,24?,32+/m1/s1
InChIKeyFVTDWQPFWHDNQK-PLSSWBOOSA-N
MW639.11 g/mol
LogP2.99
Rot. Bonds4

About (4aS,5aR,12aS)-9-[(2-tert-butyl-4-chlorophenyl)carbamoylamino]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aS,5aR,12aS)-9-[(2-tert-butyl-4-chlorophenyl)carbamoylamino]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91266447) has the molecular formula C32H35ClN4O8 and a molecular weight of 639.11 g/mol. Its IUPAC name is (4aS,5aR,12aS)-9-[(2-tert-butyl-4-chlorophenyl)carbamoylamino]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aS)-9-[(2-tert-butyl-4-chlorophenyl)carbamoylamino]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID91266447
Molecular FormulaC32H35ClN4O8
Molecular Weight639.11 g/mol
Exact Mass638.21
IUPAC Name(4aS,5aR,12aS)-9-[(2-tert-butyl-4-chlorophenyl)carbamoylamino]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1cc(NC(=O)Nc2ccc(Cl)cc2C(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C32H35ClN4O8/c1-31(2,3)17-11-15(33)6-7-18(17)35-30(44)36-19-12-20(37(4)5)16-9-13-8-14-10-21(38)24(29(34)43)28(42)32(14,45)27(41)22(13)26(40)23(16)25(19)39/h6-7,11-14,22,24,39,45H,8-10H2,1-5H3,(H2,34,43)(H2,35,36,44)/t13-,14+,22?,24?,32+/m1/s1
InChIKeyFVTDWQPFWHDNQK-PLSSWBOOSA-N
XLogP2.99
TPSA196.20 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.11
LogP ≤ 52.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4aS,5aR,12aS)-9-[(2-tert-butyl-4-chlorophenyl)carbamoylamino]-7-(dimethylamino)-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

S-ethyl N-[(5aR,6aS,10aS)-9-carbamoyl-4-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamothioate
CID 91295705
(4aS,5aR,12aS)-9-N-tert-butyl-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2,9-dicarboxamide
CID 91081119
(4aS,5aR,12aS)-9-(benzenesulfonamido)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90939903
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-iodo-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90970283
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CID 91427755
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[3-(methylamino)-3-oxoprop-1-ynyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91042140
(4aS,5aR,12aS)-7-(dimethylamino)-9-(3,3-dimethylbut-1-ynyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91414953
(4aS,5aR,12aS)-9-[[(1-aminocyclopropanecarbonyl)amino]methyl]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90981530
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-N-(2-hydroxyethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2,9-dicarboxamide
CID 91259212
(4aS,5aR,12aS)-9-[(cyclopentylamino)methyl]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90691390
4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[4-methyl-2-(trifluoromethyl)phenyl]carbamoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123332841
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[1-(methoxyamino)ethenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91140284

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aS)-9-[(2-tert-butyl-4-chlorophenyl)carbamoylamino]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aS)-9-[(2-tert-butyl-4-chlorophenyl)carbamoylamino]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91266447) is (4aS,5aR,12aS)-9-[(2-tert-butyl-4-chlorophenyl)carbamoylamino]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aS)-9-[(2-tert-butyl-4-chlorophenyl)carbamoylamino]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aS)-9-[(2-tert-butyl-4-chlorophenyl)carbamoylamino]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)c1cc(NC(=O)Nc2ccc(Cl)cc2C(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O.
What is the InChIKey of (4aS,5aR,12aS)-9-[(2-tert-butyl-4-chlorophenyl)carbamoylamino]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is FVTDWQPFWHDNQK-PLSSWBOOSA-N. The full InChI is InChI=1S/C32H35ClN4O8/c1-31(2,3)17-11-15(33)6-7-18(17)35-30(44)36-19-12-20(37(4)5)16-9-13-8-14-10-21(38)24(29(34)43)28(42)32(14,45)27(41)22(13)26(40)23(16)25(19)39/h6-7,11-14,22,24,39,45H,8-10H2,1-5H3,(H2,34,43)(H2,35,36,44)/t13-,14+,22?,24?,32+/m1/s1.
What are the key properties of (4aS,5aR,12aS)-9-[(2-tert-butyl-4-chlorophenyl)carbamoylamino]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4aS,5aR,12aS)-9-[(2-tert-butyl-4-chlorophenyl)carbamoylamino]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 639.11 g/mol, XLogP of 2.99, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aS)-9-[(2-tert-butyl-4-chlorophenyl)carbamoylamino]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91266447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).