(4R,12aS)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C30H37N5O9 — CID 67550815

IUPAC(4R,12aS)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC1c2ccc(NC(=O)CN3CC4CC3CN4C)c(O)c2C(O)=C2C(=O)[C@@]3(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)C3C(O)C21
InChIInChI=1S/C30H37N5O9/c1-11-14-5-6-15(32-16(36)10-35-9-12-7-13(35)8-34(12)4)23(37)18(14)24(38)19-17(11)25(39)21-22(33(2)3)26(40)20(29(31)43)28(42)30(21,44)27(19)41/h5-6,11-13,17,21-22,25,37-39,42,44H,7-10H2,1-4H3,(H2,31,43)(H,32,36)/t11?,12?,13?,17?,21?,22-,25?,30-/m1/s1
InChIKeyWOLYWNZHEHEPOU-XRXQEPKYSA-N
MW611.65 g/mol
LogP-1.18
Rot. Bonds5

About (4R,12aS)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4R,12aS)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 67550815) has the molecular formula C30H37N5O9 and a molecular weight of 611.65 g/mol. Its IUPAC name is (4R,12aS)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4R,12aS)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID67550815
Molecular FormulaC30H37N5O9
Molecular Weight611.65 g/mol
Exact Mass611.26
IUPAC Name(4R,12aS)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC1c2ccc(NC(=O)CN3CC4CC3CN4C)c(O)c2C(O)=C2C(=O)[C@@]3(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)C3C(O)C21
InChIInChI=1S/C30H37N5O9/c1-11-14-5-6-15(32-16(36)10-35-9-12-7-13(35)8-34(12)4)23(37)18(14)24(38)19-17(11)25(39)21-22(33(2)3)26(40)20(29(31)43)28(42)30(21,44)27(19)41/h5-6,11-13,17,21-22,25,37-39,42,44H,7-10H2,1-4H3,(H2,31,43)(H,32,36)/t11?,12?,13?,17?,21?,22-,25?,30-/m1/s1
InChIKeyWOLYWNZHEHEPOU-XRXQEPKYSA-N
XLogP-1.18
TPSA217.20 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500611.65
LogP ≤ 5-1.18
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (4R,12aS)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)acetyl]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,12aS)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4R,12aS)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 67550815) is (4R,12aS)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4R,12aS)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4R,12aS)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC1c2ccc(NC(=O)CN3CC4CC3CN4C)c(O)c2C(O)=C2C(=O)[C@@]3(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)C3C(O)C21.
What is the InChIKey of (4R,12aS)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is WOLYWNZHEHEPOU-XRXQEPKYSA-N. The full InChI is InChI=1S/C30H37N5O9/c1-11-14-5-6-15(32-16(36)10-35-9-12-7-13(35)8-34(12)4)23(37)18(14)24(38)19-17(11)25(39)21-22(33(2)3)26(40)20(29(31)43)28(42)30(21,44)27(19)41/h5-6,11-13,17,21-22,25,37-39,42,44H,7-10H2,1-4H3,(H2,31,43)(H,32,36)/t11?,12?,13?,17?,21?,22-,25?,30-/m1/s1.
What are the key properties of (4R,12aS)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4R,12aS)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 611.65 g/mol, XLogP of -1.18, 5 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,12aS)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 67550815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).