4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(4-methylcyclohexyl)amino]-3,12-dioxo-7-thiophen-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C32H37N3O7S — CID 118504873

IUPAC4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(4-methylcyclohexyl)amino]-3,12-dioxo-7-thiophen-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC1CCC(Nc2cc(-c3ccsc3)c3c(c2O)C(O)=C2C(=O)C4(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C4CC2C3)CC1
InChIInChI=1S/C32H37N3O7S/c1-14-4-6-17(7-5-14)34-21-12-18(15-8-9-43-13-15)19-10-16-11-20-25(35(2)3)28(38)24(31(33)41)30(40)32(20,42)29(39)22(16)27(37)23(19)26(21)36/h8-9,12-14,16-17,20,25,34,36-37,40,42H,4-7,10-11H2,1-3H3,(H2,33,41)
InChIKeyQCMTXSRSTYWRHM-UHFFFAOYSA-N
MW607.73 g/mol
LogP3.68
Rot. Bonds5

About 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(4-methylcyclohexyl)amino]-3,12-dioxo-7-thiophen-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(4-methylcyclohexyl)amino]-3,12-dioxo-7-thiophen-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 118504873) has the molecular formula C32H37N3O7S and a molecular weight of 607.73 g/mol. Its IUPAC name is 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(4-methylcyclohexyl)amino]-3,12-dioxo-7-thiophen-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(4-methylcyclohexyl)amino]-3,12-dioxo-7-thiophen-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID118504873
Molecular FormulaC32H37N3O7S
Molecular Weight607.73 g/mol
Exact Mass607.24
IUPAC Name4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(4-methylcyclohexyl)amino]-3,12-dioxo-7-thiophen-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC1CCC(Nc2cc(-c3ccsc3)c3c(c2O)C(O)=C2C(=O)C4(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C4CC2C3)CC1
InChIInChI=1S/C32H37N3O7S/c1-14-4-6-17(7-5-14)34-21-12-18(15-8-9-43-13-15)19-10-16-11-20-25(35(2)3)28(38)24(31(33)41)30(40)32(20,42)29(39)22(16)27(37)23(19)26(21)36/h8-9,12-14,16-17,20,25,34,36-37,40,42H,4-7,10-11H2,1-3H3,(H2,33,41)
InChIKeyQCMTXSRSTYWRHM-UHFFFAOYSA-N
XLogP3.68
TPSA173.42 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.73
LogP ≤ 53.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(4-methylcyclohexyl)amino]-3,12-dioxo-7-thiophen-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-thiophen-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58461437
4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(morpholin-4-ylmethyl)-3,12-dioxo-7-thiophen-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 118504902
(4aS,5aR,12aR)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-9-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58632409
(4R,12aR)-9-acetamido-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 163593987
(4R,4aS,5aR,12aR)-9-acetamido-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 131634028
(4R,4aS,5aR,12aS)-9-amino-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476221
N-[(10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-4-pyridin-2-yl-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamoyl iodide
CID 166899148
(4S,12aR)-9-[(2-aminoacetyl)amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54676018
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(4-methylphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59979684
4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54680945
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,9,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 91810538
(4S,4aR,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476215

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(4-methylcyclohexyl)amino]-3,12-dioxo-7-thiophen-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(4-methylcyclohexyl)amino]-3,12-dioxo-7-thiophen-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 118504873) is 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(4-methylcyclohexyl)amino]-3,12-dioxo-7-thiophen-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(4-methylcyclohexyl)amino]-3,12-dioxo-7-thiophen-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(4-methylcyclohexyl)amino]-3,12-dioxo-7-thiophen-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC1CCC(Nc2cc(-c3ccsc3)c3c(c2O)C(O)=C2C(=O)C4(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C4CC2C3)CC1.
What is the InChIKey of 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(4-methylcyclohexyl)amino]-3,12-dioxo-7-thiophen-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is QCMTXSRSTYWRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O7S/c1-14-4-6-17(7-5-14)34-21-12-18(15-8-9-43-13-15)19-10-16-11-20-25(35(2)3)28(38)24(31(33)41)30(40)32(20,42)29(39)22(16)27(37)23(19)26(21)36/h8-9,12-14,16-17,20,25,34,36-37,40,42H,4-7,10-11H2,1-3H3,(H2,33,41).
What are the key properties of 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(4-methylcyclohexyl)amino]-3,12-dioxo-7-thiophen-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(4-methylcyclohexyl)amino]-3,12-dioxo-7-thiophen-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 607.73 g/mol, XLogP of 3.68, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(4-methylcyclohexyl)amino]-3,12-dioxo-7-thiophen-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 118504873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).