1-(dimethylamino)-4,6a-dihydroxy-7-imino-10-[methyl(propyl)amino]-5,6,9-trioxo-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide

C24H31N5O6 — CID 123326444

IUPAC1-(dimethylamino)-4,6a-dihydroxy-7-imino-10-[methyl(propyl)amino]-5,6,9-trioxo-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide
SMILES[H]/N=C1\C(C(N)=O)C(=O)C(N(C)CCC)C2CC3Cc4c(N(C)C)ncc(O)c4C(=O)C3C(=O)C12O
InChIInChI=1S/C24H31N5O6/c1-5-6-29(4)17-12-8-10-7-11-15(13(30)9-27-23(11)28(2)3)18(31)14(10)21(33)24(12,35)20(25)16(19(17)32)22(26)34/h9-10,12,14,16-17,25,30,35H,5-8H2,1-4H3,(H2,26,34)/b25-20+
InChIKeyNAJVAFODURAOIG-LKUDQCMESA-N
MW485.54 g/mol
LogP-0.44
Rot. Bonds5

About 1-(dimethylamino)-4,6a-dihydroxy-7-imino-10-[methyl(propyl)amino]-5,6,9-trioxo-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide

1-(dimethylamino)-4,6a-dihydroxy-7-imino-10-[methyl(propyl)amino]-5,6,9-trioxo-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide (PubChem CID 123326444) has the molecular formula C24H31N5O6 and a molecular weight of 485.54 g/mol. Its IUPAC name is 1-(dimethylamino)-4,6a-dihydroxy-7-imino-10-[methyl(propyl)amino]-5,6,9-trioxo-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide.

Molecular Properties

Compound Name1-(dimethylamino)-4,6a-dihydroxy-7-imino-10-[methyl(propyl)amino]-5,6,9-trioxo-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide
PubChem CID123326444
Molecular FormulaC24H31N5O6
Molecular Weight485.54 g/mol
Exact Mass485.23
IUPAC Name1-(dimethylamino)-4,6a-dihydroxy-7-imino-10-[methyl(propyl)amino]-5,6,9-trioxo-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide
SMILES[H]/N=C1\C(C(N)=O)C(=O)C(N(C)CCC)C2CC3Cc4c(N(C)C)ncc(O)c4C(=O)C3C(=O)C12O
InChIInChI=1S/C24H31N5O6/c1-5-6-29(4)17-12-8-10-7-11-15(13(30)9-27-23(11)28(2)3)18(31)14(10)21(33)24(12,35)20(25)16(19(17)32)22(26)34/h9-10,12,14,16-17,25,30,35H,5-8H2,1-4H3,(H2,26,34)/b25-20+
InChIKeyNAJVAFODURAOIG-LKUDQCMESA-N
XLogP-0.44
TPSA177.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 5-0.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1-imino-8-(1-methylimidazol-2-yl)-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123504707
4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1-imino-8-[(2-methylazetidin-1-yl)methyl]-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90993122
(4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(2-trimethylsilylethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90882994
(4R,4aR,5aS,12aR)-4-(dimethylamino)-7-[3-(dimethylamino)propyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91397651
(6aS,10S,10aS,11aR)-3,10-bis(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide
CID 123615736
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(methylaminomethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91603241
(4S,4aS,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90845580
(12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90921541
(4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91230663
4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1-imino-3,11,12-trioxo-8-pyrrolidin-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123206788
(6aR,10S,10aS,11aR)-1-(dimethylamino)-4,5,6a,7-tetrahydroxy-10-[methyl(propyl)amino]-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide
CID 73387764
4-(dimethylamino)-10,12a-dihydroxy-7-[6-(2-methylidenepentyl)-3-pyridinyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90854699

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-4,6a-dihydroxy-7-imino-10-[methyl(propyl)amino]-5,6,9-trioxo-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide?
The IUPAC name of 1-(dimethylamino)-4,6a-dihydroxy-7-imino-10-[methyl(propyl)amino]-5,6,9-trioxo-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide (CID 123326444) is 1-(dimethylamino)-4,6a-dihydroxy-7-imino-10-[methyl(propyl)amino]-5,6,9-trioxo-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide.
What is the SMILES notation for 1-(dimethylamino)-4,6a-dihydroxy-7-imino-10-[methyl(propyl)amino]-5,6,9-trioxo-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide?
The canonical SMILES for 1-(dimethylamino)-4,6a-dihydroxy-7-imino-10-[methyl(propyl)amino]-5,6,9-trioxo-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide is [H]/N=C1\C(C(N)=O)C(=O)C(N(C)CCC)C2CC3Cc4c(N(C)C)ncc(O)c4C(=O)C3C(=O)C12O.
What is the InChIKey of 1-(dimethylamino)-4,6a-dihydroxy-7-imino-10-[methyl(propyl)amino]-5,6,9-trioxo-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide?
The InChIKey is NAJVAFODURAOIG-LKUDQCMESA-N. The full InChI is InChI=1S/C24H31N5O6/c1-5-6-29(4)17-12-8-10-7-11-15(13(30)9-27-23(11)28(2)3)18(31)14(10)21(33)24(12,35)20(25)16(19(17)32)22(26)34/h9-10,12,14,16-17,25,30,35H,5-8H2,1-4H3,(H2,26,34)/b25-20+.
What are the key properties of 1-(dimethylamino)-4,6a-dihydroxy-7-imino-10-[methyl(propyl)amino]-5,6,9-trioxo-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide?
1-(dimethylamino)-4,6a-dihydroxy-7-imino-10-[methyl(propyl)amino]-5,6,9-trioxo-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide has a molecular weight of 485.54 g/mol, XLogP of -0.44, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-4,6a-dihydroxy-7-imino-10-[methyl(propyl)amino]-5,6,9-trioxo-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide is sourced from PubChem (CID 123326444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).