(4S)-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-7-[1-(2-methylpropyl)piperidin-4-yl]-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

C31H43N3O6 — CID 70790813

IUPAC(4S)-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-7-[1-(2-methylpropyl)piperidin-4-yl]-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
SMILESCC(C)CN1CCC(c2ccc(O)c3c2CC2CC4C(C(=O)C2=C3O)C(C)(O)C(C(N)=O)=C(O)[C@H]4N(C)C)CC1
InChIInChI=1S/C31H43N3O6/c1-15(2)14-34-10-8-16(9-11-34)18-6-7-21(35)23-19(18)12-17-13-20-24(28(37)22(17)27(23)36)31(3,40)25(30(32)39)29(38)26(20)33(4)5/h6-7,15-17,20,24,26,35-36,38,40H,8-14H2,1-5H3,(H2,32,39)/t17?,20?,24?,26-,31?/m0/s1
InChIKeyNUOFNPODFHRYEK-YXANNHGISA-N
MW553.70 g/mol
LogP2.87
Rot. Bonds5

About (4S)-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-7-[1-(2-methylpropyl)piperidin-4-yl]-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

(4S)-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-7-[1-(2-methylpropyl)piperidin-4-yl]-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (PubChem CID 70790813) has the molecular formula C31H43N3O6 and a molecular weight of 553.70 g/mol. Its IUPAC name is (4S)-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-7-[1-(2-methylpropyl)piperidin-4-yl]-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S)-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-7-[1-(2-methylpropyl)piperidin-4-yl]-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
PubChem CID70790813
Molecular FormulaC31H43N3O6
Molecular Weight553.70 g/mol
Exact Mass553.32
IUPAC Name(4S)-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-7-[1-(2-methylpropyl)piperidin-4-yl]-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
SMILESCC(C)CN1CCC(c2ccc(O)c3c2CC2CC4C(C(=O)C2=C3O)C(C)(O)C(C(N)=O)=C(O)[C@H]4N(C)C)CC1
InChIInChI=1S/C31H43N3O6/c1-15(2)14-34-10-8-16(9-11-34)18-6-7-21(35)23-19(18)12-17-13-20-24(28(37)22(17)27(23)36)31(3,40)25(30(32)39)29(38)26(20)33(4)5/h6-7,15-17,20,24,26,35-36,38,40H,8-14H2,1-5H3,(H2,32,39)/t17?,20?,24?,26-,31?/m0/s1
InChIKeyNUOFNPODFHRYEK-YXANNHGISA-N
XLogP2.87
TPSA147.56 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.70
LogP ≤ 52.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (4S)-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-7-[1-(2-methylpropyl)piperidin-4-yl]-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-7-[1-(2-methylpropyl)piperidin-4-yl]-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S)-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-7-[1-(2-methylpropyl)piperidin-4-yl]-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (CID 70790813) is (4S)-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-7-[1-(2-methylpropyl)piperidin-4-yl]-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S)-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-7-[1-(2-methylpropyl)piperidin-4-yl]-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S)-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-7-[1-(2-methylpropyl)piperidin-4-yl]-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is CC(C)CN1CCC(c2ccc(O)c3c2CC2CC4C(C(=O)C2=C3O)C(C)(O)C(C(N)=O)=C(O)[C@H]4N(C)C)CC1.
What is the InChIKey of (4S)-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-7-[1-(2-methylpropyl)piperidin-4-yl]-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The InChIKey is NUOFNPODFHRYEK-YXANNHGISA-N. The full InChI is InChI=1S/C31H43N3O6/c1-15(2)14-34-10-8-16(9-11-34)18-6-7-21(35)23-19(18)12-17-13-20-24(28(37)22(17)27(23)36)31(3,40)25(30(32)39)29(38)26(20)33(4)5/h6-7,15-17,20,24,26,35-36,38,40H,8-14H2,1-5H3,(H2,32,39)/t17?,20?,24?,26-,31?/m0/s1.
What are the key properties of (4S)-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-7-[1-(2-methylpropyl)piperidin-4-yl]-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
(4S)-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-7-[1-(2-methylpropyl)piperidin-4-yl]-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide has a molecular weight of 553.70 g/mol, XLogP of 2.87, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-7-[1-(2-methylpropyl)piperidin-4-yl]-12-oxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 70790813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).