(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

C29H30IN3O7 — CID 89490097

IUPAC(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
SMILESCN(C)c1cc(-c2ccc(I)cc2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C29H30IN3O7/c1-32(2)18-11-15(12-5-7-14(30)8-6-12)23(34)20-16(18)9-13-10-17-22(33(3)4)25(36)21(28(31)39)27(38)29(17,40)26(37)19(13)24(20)35/h5-8,11,13,17,22,34-35,38,40H,9-10H2,1-4H3,(H2,31,39)/t13-,17-,22-,29-/m0/s1
InChIKeyCYTMIRWXZGTLAL-PYDSOPTGSA-N
MW659.48 g/mol
LogP2.30
Rot. Bonds4

About (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

(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 (PubChem CID 89490097) has the molecular formula C29H30IN3O7 and a molecular weight of 659.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID89490097
Molecular FormulaC29H30IN3O7
Molecular Weight659.48 g/mol
Exact Mass659.11
IUPAC Name(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
SMILESCN(C)c1cc(-c2ccc(I)cc2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C29H30IN3O7/c1-32(2)18-11-15(12-5-7-14(30)8-6-12)23(34)20-16(18)9-13-10-17-22(33(3)4)25(36)21(28(31)39)27(38)29(17,40)26(37)19(13)24(20)35/h5-8,11,13,17,22,34-35,38,40H,9-10H2,1-4H3,(H2,31,39)/t13-,17-,22-,29-/m0/s1
InChIKeyCYTMIRWXZGTLAL-PYDSOPTGSA-N
XLogP2.30
TPSA164.63 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.48
LogP ≤ 52.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(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)-9-(3,4-difluorophenyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59979698
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-(3,5-dimethylphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59978825
(4R,4aR,5aR,12aS)-9-(1,3-benzodioxol-5-yl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137475894
(4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[3-(dimethylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54713588
(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,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(3-methoxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 68633810
(4aS,5aS,12aR)-4,7-bis(dimethylamino)-9-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476272
[(6aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]azanide;yttrium
CID 59144436
(4S,4aS,5aR,12aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane
CID 158535574
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-nitroso-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 118391242

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)c1cc(-c2ccc(I)cc2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.
What is the InChIKey of (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?
The InChIKey is CYTMIRWXZGTLAL-PYDSOPTGSA-N. The full InChI is InChI=1S/C29H30IN3O7/c1-32(2)18-11-15(12-5-7-14(30)8-6-12)23(34)20-16(18)9-13-10-17-22(33(3)4)25(36)21(28(31)39)27(38)29(17,40)26(37)19(13)24(20)35/h5-8,11,13,17,22,34-35,38,40H,9-10H2,1-4H3,(H2,31,39)/t13-,17-,22-,29-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 659.48 g/mol, XLogP of 2.30, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 89490097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).