(4aS,5aR,12aR)-9-[2-(cyclohexen-1-yl)ethynyl]-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C37H39N3O7 — CID 58632620

IUPAC(4aS,5aR,12aR)-9-[2-(cyclohexen-1-yl)ethynyl]-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1ccc(-c2cc(C#CC3=CCCCC3)c(O)c3c2C[C@H]2C[C@H]4C(N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)cc1
InChIInChI=1S/C37H39N3O7/c1-39(2)23-14-12-20(13-15-23)24-16-21(11-10-19-8-6-5-7-9-19)31(41)28-25(24)17-22-18-26-30(40(3)4)33(43)29(36(38)46)35(45)37(26,47)34(44)27(22)32(28)42/h8,12-16,22,26,30,41-42,45,47H,5-7,9,17-18H2,1-4H3,(H2,38,46)/t22-,26-,30?,37-/m0/s1
InChIKeyPXQUXKTWNGTFQS-HHANKEHBSA-N
MW637.73 g/mol
LogP3.55
Rot. Bonds4

About (4aS,5aR,12aR)-9-[2-(cyclohexen-1-yl)ethynyl]-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,5aR,12aR)-9-[2-(cyclohexen-1-yl)ethynyl]-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58632620) has the molecular formula C37H39N3O7 and a molecular weight of 637.73 g/mol. Its IUPAC name is (4aS,5aR,12aR)-9-[2-(cyclohexen-1-yl)ethynyl]-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aR)-9-[2-(cyclohexen-1-yl)ethynyl]-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID58632620
Molecular FormulaC37H39N3O7
Molecular Weight637.73 g/mol
Exact Mass637.28
IUPAC Name(4aS,5aR,12aR)-9-[2-(cyclohexen-1-yl)ethynyl]-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1ccc(-c2cc(C#CC3=CCCCC3)c(O)c3c2C[C@H]2C[C@H]4C(N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)cc1
InChIInChI=1S/C37H39N3O7/c1-39(2)23-14-12-20(13-15-23)24-16-21(11-10-19-8-6-5-7-9-19)31(41)28-25(24)17-22-18-26-30(40(3)4)33(43)29(36(38)46)35(45)37(26,47)34(44)27(22)32(28)42/h8,12-16,22,26,30,41-42,45,47H,5-7,9,17-18H2,1-4H3,(H2,38,46)/t22-,26-,30?,37-/m0/s1
InChIKeyPXQUXKTWNGTFQS-HHANKEHBSA-N
XLogP3.55
TPSA164.63 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.73
LogP ≤ 53.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4aS,5aR,12aR)-9-[2-(cyclohexen-1-yl)ethynyl]-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(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
(4S,4aS,5aR,12aR)-9-(cyclohexen-1-yl)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 68635798
4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[2-(1-hydroxycyclohexyl)ethynyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54681056
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-prop-1-ynyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54704457
(4S,4aS,5aR,12aR)-9-but-1-ynyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58676822
(4S,4aS,5aR,12aR)-7-[2-(cyclohexen-1-yl)ethynyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-N-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59068431
(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)-9-(2-fluoroethynyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54680251
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
4-[(6aS,10R,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoic acid
CID 137476254
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(4-iodophenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 89490097
(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

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-9-[2-(cyclohexen-1-yl)ethynyl]-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aR)-9-[2-(cyclohexen-1-yl)ethynyl]-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58632620) is (4aS,5aR,12aR)-9-[2-(cyclohexen-1-yl)ethynyl]-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aR)-9-[2-(cyclohexen-1-yl)ethynyl]-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aR)-9-[2-(cyclohexen-1-yl)ethynyl]-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1ccc(-c2cc(C#CC3=CCCCC3)c(O)c3c2C[C@H]2C[C@H]4C(N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)cc1.
What is the InChIKey of (4aS,5aR,12aR)-9-[2-(cyclohexen-1-yl)ethynyl]-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is PXQUXKTWNGTFQS-HHANKEHBSA-N. The full InChI is InChI=1S/C37H39N3O7/c1-39(2)23-14-12-20(13-15-23)24-16-21(11-10-19-8-6-5-7-9-19)31(41)28-25(24)17-22-18-26-30(40(3)4)33(43)29(36(38)46)35(45)37(26,47)34(44)27(22)32(28)42/h8,12-16,22,26,30,41-42,45,47H,5-7,9,17-18H2,1-4H3,(H2,38,46)/t22-,26-,30?,37-/m0/s1.
What are the key properties of (4aS,5aR,12aR)-9-[2-(cyclohexen-1-yl)ethynyl]-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aS,5aR,12aR)-9-[2-(cyclohexen-1-yl)ethynyl]-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 637.73 g/mol, XLogP of 3.55, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aR)-9-[2-(cyclohexen-1-yl)ethynyl]-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58632620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).