(4S,4aR,5aR)-4-(dimethylamino)-7-(2-ethyl-5-formylphenyl)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

C30H30N2O7 — CID 89074557

IUPAC(4S,4aR,5aR)-4-(dimethylamino)-7-(2-ethyl-5-formylphenyl)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
SMILESCCc1ccc(C=O)cc1-c1ccc(O)c2c1C[C@H]1C[C@@H]3C(C(=O)C(C(N)=O)=C(O)[C@H]3N(C)C)C(=O)C1=C2O
InChIInChI=1S/C30H30N2O7/c1-4-14-6-5-13(12-33)9-17(14)16-7-8-20(34)22-18(16)10-15-11-19-23(27(36)21(15)26(22)35)28(37)24(30(31)39)29(38)25(19)32(2)3/h5-9,12,15,19,23,25,34-35,38H,4,10-11H2,1-3H3,(H2,31,39)/t15-,19+,23?,25-/m0/s1
InChIKeyBMJPGSVGTWLAHB-PEWPJOOBSA-N
MW530.58 g/mol
LogP2.89
Rot. Bonds5

About (4S,4aR,5aR)-4-(dimethylamino)-7-(2-ethyl-5-formylphenyl)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

(4S,4aR,5aR)-4-(dimethylamino)-7-(2-ethyl-5-formylphenyl)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (PubChem CID 89074557) has the molecular formula C30H30N2O7 and a molecular weight of 530.58 g/mol. Its IUPAC name is (4S,4aR,5aR)-4-(dimethylamino)-7-(2-ethyl-5-formylphenyl)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aR,5aR)-4-(dimethylamino)-7-(2-ethyl-5-formylphenyl)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
PubChem CID89074557
Molecular FormulaC30H30N2O7
Molecular Weight530.58 g/mol
Exact Mass530.21
IUPAC Name(4S,4aR,5aR)-4-(dimethylamino)-7-(2-ethyl-5-formylphenyl)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
SMILESCCc1ccc(C=O)cc1-c1ccc(O)c2c1C[C@H]1C[C@@H]3C(C(=O)C(C(N)=O)=C(O)[C@H]3N(C)C)C(=O)C1=C2O
InChIInChI=1S/C30H30N2O7/c1-4-14-6-5-13(12-33)9-17(14)16-7-8-20(34)22-18(16)10-15-11-19-23(27(36)21(15)26(22)35)28(37)24(30(31)39)29(38)25(19)32(2)3/h5-9,12,15,19,23,25,34-35,38H,4,10-11H2,1-3H3,(H2,31,39)/t15-,19+,23?,25-/m0/s1
InChIKeyBMJPGSVGTWLAHB-PEWPJOOBSA-N
XLogP2.89
TPSA158.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 59037002
4-(dimethylamino)-3,10,11-trihydroxy-7-(4-methylpentyl)-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 158516644
(4S)-7-[(4-cyanopiperidin-1-yl)methyl]-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 70796666
(4S)-7-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 70790686
(4S)-7-(3-acetamidopropanoyl)-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 145496359
N-[4-[(10S)-8-carbamoyl-10-(dimethylamino)-4,5,9-trihydroxy-6,7-dioxo-6a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 89278684
4,7-bis(dimethylamino)-3,10,11-trihydroxy-9-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 147551599
(4S)-9-amino-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 154504886
9-carbamoyl-4,7-bis(dimethylamino)-1,8,12-trihydroxy-10,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracene-2-carboxylic acid
CID 77469106
(4S,4aR,5aR)-4-(dimethylamino)-3,12,13-trihydroxy-1,14-dioxo-4,4a,5,5a,6,14a-hexahydropentacene-2-carboxamide
CID 163728857
9-[(4,4-difluoropiperidin-1-yl)methyl]-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 162556992
(1E,4S)-4-(dimethylamino)-1-hexan-2-ylidene-3,10,11-trihydroxy-12-oxo-7-piperidin-4-yl-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 173475486

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5aR)-4-(dimethylamino)-7-(2-ethyl-5-formylphenyl)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aR,5aR)-4-(dimethylamino)-7-(2-ethyl-5-formylphenyl)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (CID 89074557) is (4S,4aR,5aR)-4-(dimethylamino)-7-(2-ethyl-5-formylphenyl)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aR,5aR)-4-(dimethylamino)-7-(2-ethyl-5-formylphenyl)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aR,5aR)-4-(dimethylamino)-7-(2-ethyl-5-formylphenyl)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is CCc1ccc(C=O)cc1-c1ccc(O)c2c1C[C@H]1C[C@@H]3C(C(=O)C(C(N)=O)=C(O)[C@H]3N(C)C)C(=O)C1=C2O.
What is the InChIKey of (4S,4aR,5aR)-4-(dimethylamino)-7-(2-ethyl-5-formylphenyl)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The InChIKey is BMJPGSVGTWLAHB-PEWPJOOBSA-N. The full InChI is InChI=1S/C30H30N2O7/c1-4-14-6-5-13(12-33)9-17(14)16-7-8-20(34)22-18(16)10-15-11-19-23(27(36)21(15)26(22)35)28(37)24(30(31)39)29(38)25(19)32(2)3/h5-9,12,15,19,23,25,34-35,38H,4,10-11H2,1-3H3,(H2,31,39)/t15-,19+,23?,25-/m0/s1.
What are the key properties of (4S,4aR,5aR)-4-(dimethylamino)-7-(2-ethyl-5-formylphenyl)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
(4S,4aR,5aR)-4-(dimethylamino)-7-(2-ethyl-5-formylphenyl)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide has a molecular weight of 530.58 g/mol, XLogP of 2.89, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,5aR)-4-(dimethylamino)-7-(2-ethyl-5-formylphenyl)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 89074557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).