(4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-7-(2,4-dimethoxyphenyl)-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide

C30H31N5O8 — CID 91517804

IUPAC(4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-7-(2,4-dimethoxyphenyl)-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
SMILESCOc1ccc(-c2ccc(O)c3c2C[C@@]2(N)C[C@@]4(N)[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]4(C#N)C(=O)C2C3=O)c(OC)c1
InChIInChI=1S/C30H31N5O8/c1-35(2)24-23(38)20(27(32)41)25(39)29(12-31)26(40)21-22(37)19-16(10-28(21,33)11-30(24,29)34)14(7-8-17(19)36)15-6-5-13(42-3)9-18(15)43-4/h5-9,20-21,24,36H,10-11,33-34H2,1-4H3,(H2,32,41)/t20?,21?,24-,28-,29+,30-/m1/s1
InChIKeyVMRFEZXIPOPLKW-UUCSKNCRSA-N
MW589.61 g/mol
LogP-0.51
Rot. Bonds5

About (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-7-(2,4-dimethoxyphenyl)-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-7-(2,4-dimethoxyphenyl)-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide (PubChem CID 91517804) has the molecular formula C30H31N5O8 and a molecular weight of 589.61 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-7-(2,4-dimethoxyphenyl)-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-7-(2,4-dimethoxyphenyl)-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
PubChem CID91517804
Molecular FormulaC30H31N5O8
Molecular Weight589.61 g/mol
Exact Mass589.22
IUPAC Name(4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-7-(2,4-dimethoxyphenyl)-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
SMILESCOc1ccc(-c2ccc(O)c3c2C[C@@]2(N)C[C@@]4(N)[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]4(C#N)C(=O)C2C3=O)c(OC)c1
InChIInChI=1S/C30H31N5O8/c1-35(2)24-23(38)20(27(32)41)25(39)29(12-31)26(40)21-22(37)19-16(10-28(21,33)11-30(24,29)34)14(7-8-17(19)36)15-6-5-13(42-3)9-18(15)43-4/h5-9,20-21,24,36H,10-11,33-34H2,1-4H3,(H2,32,41)/t20?,21?,24-,28-,29+,30-/m1/s1
InChIKeyVMRFEZXIPOPLKW-UUCSKNCRSA-N
XLogP-0.51
TPSA229.13 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.61
LogP ≤ 5-0.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-7-(2,4-dimethoxyphenyl)-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-ethyl-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 91005819
methyl 2-[[3-[(6aS,10S,10aS,11aR)-10a,11a-diamino-8-carbamoyl-6a-cyano-10-(dimethylamino)-4-hydroxy-5,6,7,9-tetraoxo-5a,10,11,12-tetrahydrotetracen-1-yl]-4-methoxyphenyl]methylamino]-4-methylpentanoate
CID 91173572
(4S,4aS,5aR,12aS)-4a,5a-diamino-7-[3-[(tert-butylcarbamoylamino)methyl]-4-ethoxyphenyl]-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 90817554
tert-butyl N-[(5aR,6aS,7S,10aS)-5a,6a-diamino-9-carbamoyl-10a-cyano-4,7-bis(dimethylamino)-1-hydroxy-8,10,11,12-tetraoxo-5,6,7,11a-tetrahydrotetracen-2-yl]carbamate
CID 91002799
(4S,4aS,5aR,12aS)-4a,5a-diamino-9-(benzamidomethyl)-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 90758434
3-[(6aS,10S,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-10a,11a-dimethyl-5,6,7,9-tetraoxo-5a,10,11,12-tetrahydrotetracen-1-yl]-4-methoxybenzoyl fluoride
CID 91131953
(4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-[[(4-methoxyphenyl)methylamino]methyl]phenyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 91316223
(4S,4aS,5aR,12aS)-7-(2,5-dimethoxyphenyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91586828
(4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-methoxy-3-(methoxydiazenyl)phenyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 91615223
(4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-4a,5a-dimethyl-1,3,11,12-tetraoxo-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 91288943
(4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(methanesulfonamido)-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 91131244
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(5-methoxy-2-pyridinyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 136630666

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-7-(2,4-dimethoxyphenyl)-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-7-(2,4-dimethoxyphenyl)-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide (CID 91517804) is (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-7-(2,4-dimethoxyphenyl)-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-7-(2,4-dimethoxyphenyl)-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-7-(2,4-dimethoxyphenyl)-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide is COc1ccc(-c2ccc(O)c3c2C[C@@]2(N)C[C@@]4(N)[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]4(C#N)C(=O)C2C3=O)c(OC)c1.
What is the InChIKey of (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-7-(2,4-dimethoxyphenyl)-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide?
The InChIKey is VMRFEZXIPOPLKW-UUCSKNCRSA-N. The full InChI is InChI=1S/C30H31N5O8/c1-35(2)24-23(38)20(27(32)41)25(39)29(12-31)26(40)21-22(37)19-16(10-28(21,33)11-30(24,29)34)14(7-8-17(19)36)15-6-5-13(42-3)9-18(15)43-4/h5-9,20-21,24,36H,10-11,33-34H2,1-4H3,(H2,32,41)/t20?,21?,24-,28-,29+,30-/m1/s1.
What are the key properties of (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-7-(2,4-dimethoxyphenyl)-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide?
(4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-7-(2,4-dimethoxyphenyl)-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide has a molecular weight of 589.61 g/mol, XLogP of -0.51, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-7-(2,4-dimethoxyphenyl)-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 91517804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).