(4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[methyl-(1-methylpiperidin-4-yl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C28H36N4O7 — CID 137475292

IUPAC(4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[methyl-(1-methylpiperidin-4-yl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN1CCC(N(C)c2ccc3c(c2O)C(O)=C2C(=O)[C@@]4(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)[C@H]4C[C@H]2C3)CC1
InChIInChI=1S/C28H36N4O7/c1-30(2)21-16-12-14-11-13-5-6-17(32(4)15-7-9-31(3)10-8-15)22(33)18(13)23(34)19(14)25(36)28(16,39)26(37)20(24(21)35)27(29)38/h5-6,14-16,21,33-34,37,39H,7-12H2,1-4H3,(H2,29,38)/t14-,16-,21-,28-/m1/s1
InChIKeyZPRMVZIMFJLNNG-FMALEUAZSA-N
MW540.62 g/mol
LogP0.49
Rot. Bonds4

About (4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[methyl-(1-methylpiperidin-4-yl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[methyl-(1-methylpiperidin-4-yl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 137475292) has the molecular formula C28H36N4O7 and a molecular weight of 540.62 g/mol. Its IUPAC name is (4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[methyl-(1-methylpiperidin-4-yl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[methyl-(1-methylpiperidin-4-yl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID137475292
Molecular FormulaC28H36N4O7
Molecular Weight540.62 g/mol
Exact Mass540.26
IUPAC Name(4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[methyl-(1-methylpiperidin-4-yl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN1CCC(N(C)c2ccc3c(c2O)C(O)=C2C(=O)[C@@]4(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)[C@H]4C[C@H]2C3)CC1
InChIInChI=1S/C28H36N4O7/c1-30(2)21-16-12-14-11-13-5-6-17(32(4)15-7-9-31(3)10-8-15)22(33)18(13)23(34)19(14)25(36)28(16,39)26(37)20(24(21)35)27(29)38/h5-6,14-16,21,33-34,37,39H,7-12H2,1-4H3,(H2,29,38)/t14-,16-,21-,28-/m1/s1
InChIKeyZPRMVZIMFJLNNG-FMALEUAZSA-N
XLogP0.49
TPSA167.87 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 50.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[methyl-(1-methylpiperidin-4-yl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[methyl-(1-methylpiperidin-4-yl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[methyl-(1-methylpiperidin-4-yl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 137475292) is (4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[methyl-(1-methylpiperidin-4-yl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[methyl-(1-methylpiperidin-4-yl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[methyl-(1-methylpiperidin-4-yl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN1CCC(N(C)c2ccc3c(c2O)C(O)=C2C(=O)[C@@]4(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)[C@H]4C[C@H]2C3)CC1.
What is the InChIKey of (4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[methyl-(1-methylpiperidin-4-yl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is ZPRMVZIMFJLNNG-FMALEUAZSA-N. The full InChI is InChI=1S/C28H36N4O7/c1-30(2)21-16-12-14-11-13-5-6-17(32(4)15-7-9-31(3)10-8-15)22(33)18(13)23(34)19(14)25(36)28(16,39)26(37)20(24(21)35)27(29)38/h5-6,14-16,21,33-34,37,39H,7-12H2,1-4H3,(H2,29,38)/t14-,16-,21-,28-/m1/s1.
What are the key properties of (4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[methyl-(1-methylpiperidin-4-yl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[methyl-(1-methylpiperidin-4-yl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 540.62 g/mol, XLogP of 0.49, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[methyl-(1-methylpiperidin-4-yl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 137475292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).