(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[1-[2-(dimethylamino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C30H36N4O8 — CID 54749643

IUPAC(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[1-[2-(dimethylamino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)CC(=O)N1CC=C(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)C2=C3O)CC1
InChIInChI=1S/C30H36N4O8/c1-32(2)13-20(36)34-9-7-14(8-10-34)16-5-6-19(35)22-17(16)11-15-12-18-24(33(3)4)26(38)23(29(31)41)28(40)30(18,42)27(39)21(15)25(22)37/h5-7,15,18,24,35,37,40,42H,8-13H2,1-4H3,(H2,31,41)/t15-,18-,24-,30-/m0/s1
InChIKeyPCUWAOJEBXBURV-JOSRSFNQSA-N
MW580.64 g/mol
LogP0.14
Rot. Bonds5

About (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[1-[2-(dimethylamino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[1-[2-(dimethylamino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54749643) has the molecular formula C30H36N4O8 and a molecular weight of 580.64 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[1-[2-(dimethylamino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[1-[2-(dimethylamino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54749643
Molecular FormulaC30H36N4O8
Molecular Weight580.64 g/mol
Exact Mass580.25
IUPAC Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[1-[2-(dimethylamino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)CC(=O)N1CC=C(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)C2=C3O)CC1
InChIInChI=1S/C30H36N4O8/c1-32(2)13-20(36)34-9-7-14(8-10-34)16-5-6-19(35)22-17(16)11-15-12-18-24(33(3)4)26(38)23(29(31)41)28(40)30(18,42)27(39)21(15)25(22)37/h5-7,15,18,24,35,37,40,42H,8-13H2,1-4H3,(H2,31,41)/t15-,18-,24-,30-/m0/s1
InChIKeyPCUWAOJEBXBURV-JOSRSFNQSA-N
XLogP0.14
TPSA184.94 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.64
LogP ≤ 50.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[1-[2-(dimethylamino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-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

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-(dimethylamino)-7-[(dimethylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
CID 159907261
(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229804
(4S,4aR,5aR,12aR)-7-(4-acetylphenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476034
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(furan-2-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722250
(4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 118886260
(4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54749604
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(4-methyl-2-pyridinyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 135488038
7-(aminomethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54680933
(4S,4aR,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-(pyrrolidin-1-ylmethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137475980
(4S,12aR)-4-(dimethylamino)-7-[2-(dimethylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54703422
(4R,4aS,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyrimidin-5-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476445

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[1-[2-(dimethylamino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[1-[2-(dimethylamino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54749643) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[1-[2-(dimethylamino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[1-[2-(dimethylamino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[1-[2-(dimethylamino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)CC(=O)N1CC=C(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)C2=C3O)CC1.
What is the InChIKey of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[1-[2-(dimethylamino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is PCUWAOJEBXBURV-JOSRSFNQSA-N. The full InChI is InChI=1S/C30H36N4O8/c1-32(2)13-20(36)34-9-7-14(8-10-34)16-5-6-19(35)22-17(16)11-15-12-18-24(33(3)4)26(38)23(29(31)41)28(40)30(18,42)27(39)21(15)25(22)37/h5-7,15,18,24,35,37,40,42H,8-13H2,1-4H3,(H2,31,41)/t15-,18-,24-,30-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[1-[2-(dimethylamino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[1-[2-(dimethylamino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 580.64 g/mol, XLogP of 0.14, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[1-[2-(dimethylamino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54749643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).