(4S,12aR)-4,6-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(naphthalen-1-ylcarbamothioylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C34H35N5O7S — CID 54684381

IUPAC(4S,12aR)-4,6-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(naphthalen-1-ylcarbamothioylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)C1c2ccc(NC(=S)Nc3cccc4ccccc34)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC21
InChIInChI=1S/C34H35N5O7S/c1-38(2)25-17-12-13-21(37-33(47)36-20-11-7-9-15-8-5-6-10-16(15)20)27(40)22(17)28(41)23-18(25)14-19-26(39(3)4)29(42)24(32(35)45)31(44)34(19,46)30(23)43/h5-13,18-19,25-26,40-41,44,46H,14H2,1-4H3,(H2,35,45)(H2,36,37,47)/t18?,19?,25?,26-,34-/m0/s1
InChIKeyCIZRVMUWILMQBM-RDDUOXRYSA-N
MW657.75 g/mol
LogP2.99
Rot. Bonds5

About (4S,12aR)-4,6-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(naphthalen-1-ylcarbamothioylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,12aR)-4,6-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(naphthalen-1-ylcarbamothioylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54684381) has the molecular formula C34H35N5O7S and a molecular weight of 657.75 g/mol. Its IUPAC name is (4S,12aR)-4,6-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(naphthalen-1-ylcarbamothioylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,12aR)-4,6-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(naphthalen-1-ylcarbamothioylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54684381
Molecular FormulaC34H35N5O7S
Molecular Weight657.75 g/mol
Exact Mass657.23
IUPAC Name(4S,12aR)-4,6-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(naphthalen-1-ylcarbamothioylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)C1c2ccc(NC(=S)Nc3cccc4ccccc34)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC21
InChIInChI=1S/C34H35N5O7S/c1-38(2)25-17-12-13-21(37-33(47)36-20-11-7-9-15-8-5-6-10-16(15)20)27(40)22(17)28(41)23-18(25)14-19-26(39(3)4)29(42)24(32(35)45)31(44)34(19,46)30(23)43/h5-13,18-19,25-26,40-41,44,46H,14H2,1-4H3,(H2,35,45)(H2,36,37,47)/t18?,19?,25?,26-,34-/m0/s1
InChIKeyCIZRVMUWILMQBM-RDDUOXRYSA-N
XLogP2.99
TPSA188.69 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.75
LogP ≤ 52.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(naphthalen-1-ylcarbamothioylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54691836
(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-(naphthalen-1-ylcarbamothioylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54710809
(4S,4aR,5S,5aS,12aR)-4,6-bis(dimethylamino)-1,5,10,11,12a-pentahydroxy-9-(naphthalen-1-ylcarbamoylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 140505917
(4S,4aS,5aS,6S)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 154723845
(4S,4aS,5aR,6R,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54680508
(4S,4aS,5aR,6R,12aR)-9-[(1-benzylpiperidin-4-yl)amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 69469685
(4S,4aS,5aR,6R,12aR)-4-(dimethylamino)-6-(2-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 102029547
9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 118504977
[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamic acid
CID 67475935
(6S,6aR,7aS,8S,11aR)-8-(dimethylamino)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6-phenyl-6a,7,7a,8-tetrahydro-6H-anthra[2,3-g]quinoline-10-carboxamide
CID 54742644
(4R,4aS,5aR,6S,12aR)-7-(aminomethyl)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,6S,12aR)-9-(aminomethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-7-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5R,5aR,6S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-9-(naphthalen-1-ylcarbamoylamino)-3,12-dioxo-5-(2-oxobutyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 158358314
(4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[2-(methylamino)acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 70193371

Frequently Asked Questions

What is the IUPAC name of (4S,12aR)-4,6-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(naphthalen-1-ylcarbamothioylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,12aR)-4,6-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(naphthalen-1-ylcarbamothioylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54684381) is (4S,12aR)-4,6-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(naphthalen-1-ylcarbamothioylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,12aR)-4,6-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(naphthalen-1-ylcarbamothioylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,12aR)-4,6-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(naphthalen-1-ylcarbamothioylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)C1c2ccc(NC(=S)Nc3cccc4ccccc34)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC21.
What is the InChIKey of (4S,12aR)-4,6-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(naphthalen-1-ylcarbamothioylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is CIZRVMUWILMQBM-RDDUOXRYSA-N. The full InChI is InChI=1S/C34H35N5O7S/c1-38(2)25-17-12-13-21(37-33(47)36-20-11-7-9-15-8-5-6-10-16(15)20)27(40)22(17)28(41)23-18(25)14-19-26(39(3)4)29(42)24(32(35)45)31(44)34(19,46)30(23)43/h5-13,18-19,25-26,40-41,44,46H,14H2,1-4H3,(H2,35,45)(H2,36,37,47)/t18?,19?,25?,26-,34-/m0/s1.
What are the key properties of (4S,12aR)-4,6-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(naphthalen-1-ylcarbamothioylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,12aR)-4,6-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(naphthalen-1-ylcarbamothioylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 657.75 g/mol, XLogP of 2.99, 5 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12aR)-4,6-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(naphthalen-1-ylcarbamothioylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54684381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).