6-[[[4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carbonyl]amino]methylamino]pyridine-3-carboxamide;hydrochloride

C29H30ClN5O8 — CID 54712675

IUPAC6-[[[4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carbonyl]amino]methylamino]pyridine-3-carboxamide;hydrochloride
SMILESCc1c2c(c(O)c3c(O)cccc13)C(=O)C1(O)C(O)=C(C(=O)NCNc3ccc(C(N)=O)cn3)C(=O)C(N(C)C)C1C2.Cl
InChIInChI=1S/C29H29N5O8.ClH/c1-12-14-5-4-6-17(35)19(14)23(36)20-15(12)9-16-22(34(2)3)24(37)21(26(39)29(16,42)25(20)38)28(41)33-11-32-18-8-7-13(10-31-18)27(30)40;/h4-8,10,16,22,35-36,39,42H,9,11H2,1-3H3,(H2,30,40)(H,31,32)(H,33,41);1H
InChIKeyYMSQUKXYLYXJSX-UHFFFAOYSA-N
MW612.04 g/mol
LogP1.07
Rot. Bonds6

About 6-[[[4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carbonyl]amino]methylamino]pyridine-3-carboxamide;hydrochloride

6-[[[4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carbonyl]amino]methylamino]pyridine-3-carboxamide;hydrochloride (PubChem CID 54712675) has the molecular formula C29H30ClN5O8 and a molecular weight of 612.04 g/mol. Its IUPAC name is 6-[[[4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carbonyl]amino]methylamino]pyridine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name6-[[[4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carbonyl]amino]methylamino]pyridine-3-carboxamide;hydrochloride
PubChem CID54712675
Molecular FormulaC29H30ClN5O8
Molecular Weight612.04 g/mol
Exact Mass611.18
IUPAC Name6-[[[4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carbonyl]amino]methylamino]pyridine-3-carboxamide;hydrochloride
SMILESCc1c2c(c(O)c3c(O)cccc13)C(=O)C1(O)C(O)=C(C(=O)NCNc3ccc(C(N)=O)cn3)C(=O)C(N(C)C)C1C2.Cl
InChIInChI=1S/C29H29N5O8.ClH/c1-12-14-5-4-6-17(35)19(14)23(36)20-15(12)9-16-22(34(2)3)24(37)21(26(39)29(16,42)25(20)38)28(41)33-11-32-18-8-7-13(10-31-18)27(30)40;/h4-8,10,16,22,35-36,39,42H,9,11H2,1-3H3,(H2,30,40)(H,31,32)(H,33,41);1H
InChIKeyYMSQUKXYLYXJSX-UHFFFAOYSA-N
XLogP1.07
TPSA215.41 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500612.04
LogP ≤ 51.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[[4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carbonyl]amino]methylamino]pyridine-3-carboxamide;hydrochloride?
The IUPAC name of 6-[[[4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carbonyl]amino]methylamino]pyridine-3-carboxamide;hydrochloride (CID 54712675) is 6-[[[4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carbonyl]amino]methylamino]pyridine-3-carboxamide;hydrochloride.
What is the SMILES notation for 6-[[[4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carbonyl]amino]methylamino]pyridine-3-carboxamide;hydrochloride?
The canonical SMILES for 6-[[[4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carbonyl]amino]methylamino]pyridine-3-carboxamide;hydrochloride is Cc1c2c(c(O)c3c(O)cccc13)C(=O)C1(O)C(O)=C(C(=O)NCNc3ccc(C(N)=O)cn3)C(=O)C(N(C)C)C1C2.Cl.
What is the InChIKey of 6-[[[4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carbonyl]amino]methylamino]pyridine-3-carboxamide;hydrochloride?
The InChIKey is YMSQUKXYLYXJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O8.ClH/c1-12-14-5-4-6-17(35)19(14)23(36)20-15(12)9-16-22(34(2)3)24(37)21(26(39)29(16,42)25(20)38)28(41)33-11-32-18-8-7-13(10-31-18)27(30)40;/h4-8,10,16,22,35-36,39,42H,9,11H2,1-3H3,(H2,30,40)(H,31,32)(H,33,41);1H.
What are the key properties of 6-[[[4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carbonyl]amino]methylamino]pyridine-3-carboxamide;hydrochloride?
6-[[[4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carbonyl]amino]methylamino]pyridine-3-carboxamide;hydrochloride has a molecular weight of 612.04 g/mol, XLogP of 1.07, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carbonyl]amino]methylamino]pyridine-3-carboxamide;hydrochloride is sourced from PubChem (CID 54712675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).