(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C32H35N3O7 — CID 90913245

IUPAC(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESC=CCN(C)Cc1cccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2C3=O)c1
InChIInChI=1S/C32H35N3O7/c1-5-11-35(4)15-16-7-6-8-17(12-16)19-9-10-22(36)24-20(19)13-18-14-21-26(34(2)3)28(38)25(31(33)41)30(40)32(21,42)29(39)23(18)27(24)37/h5-10,12,18,21,23,25-26,36,42H,1,11,13-15H2,2-4H3,(H2,33,41)/t18-,21-,23?,25?,26-,32-/m0/s1
InChIKeyXWXHWLMJXFNXIC-QDXROKLQSA-N
MW573.65 g/mol
LogP1.15
Rot. Bonds7

About (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90913245) has the molecular formula C32H35N3O7 and a molecular weight of 573.65 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID90913245
Molecular FormulaC32H35N3O7
Molecular Weight573.65 g/mol
Exact Mass573.25
IUPAC Name(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESC=CCN(C)Cc1cccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2C3=O)c1
InChIInChI=1S/C32H35N3O7/c1-5-11-35(4)15-16-7-6-8-17(12-16)19-9-10-22(36)24-20(19)13-18-14-21-26(34(2)3)28(38)25(31(33)41)30(40)32(21,42)29(39)23(18)27(24)37/h5-10,12,18,21,23,25-26,36,42H,1,11,13-15H2,2-4H3,(H2,33,41)/t18-,21-,23?,25?,26-,32-/m0/s1
InChIKeyXWXHWLMJXFNXIC-QDXROKLQSA-N
XLogP1.15
TPSA158.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.65
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

4-(dimethylamino)-10,12a-dihydroxy-7-[3-(methoxymethyl)phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123918157
(4S,4aS,5aR,12aS)-7-(3-carbamoylphenyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91049404
(4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(3-methylphenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90999071
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[3-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90985485
(4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-7-[3-[2-(methoxymethyl)prop-2-enyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91513683
(4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-phenyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90797746
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[3-[(2,2-dimethylpropylamino)methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91252202
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[3-[[3-(dimethylamino)propylamino]methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91178286
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[3-[(E)-2-isocyanoethenyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123496570
(4S,4aS,5aR,12aS)-7-(2,3-dihydro-1H-inden-5-yl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91003441
(4R,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[3-[(dimethylamino)methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123195469
prop-2-enyl N-[4-[(6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]carbamate
CID 91122456

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90913245) is (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is C=CCN(C)Cc1cccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2C3=O)c1.
What is the InChIKey of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is XWXHWLMJXFNXIC-QDXROKLQSA-N. The full InChI is InChI=1S/C32H35N3O7/c1-5-11-35(4)15-16-7-6-8-17(12-16)19-9-10-22(36)24-20(19)13-18-14-21-26(34(2)3)28(38)25(31(33)41)30(40)32(21,42)29(39)23(18)27(24)37/h5-10,12,18,21,23,25-26,36,42H,1,11,13-15H2,2-4H3,(H2,33,41)/t18-,21-,23?,25?,26-,32-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 573.65 g/mol, XLogP of 1.15, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90913245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).