(4aS,14aR)-7-(dimethylamino)-1,13,14a-trihydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide

C25H24N2O6 — CID 146657176

IUPAC(4aS,14aR)-7-(dimethylamino)-1,13,14a-trihydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
SMILESCN(C)c1c2c(cc3ccccc13)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3CC1C2
InChIInChI=1S/C25H24N2O6/c1-27(2)20-14-6-4-3-5-11(14)8-16-15(20)9-12-7-13-10-17(28)19(24(26)32)23(31)25(13,33)22(30)18(12)21(16)29/h3-6,8,12-13,29,31,33H,7,9-10H2,1-2H3,(H2,26,32)/t12?,13-,25-/m0/s1
InChIKeyHSBCDZJXYLVCIK-IQYZIMNOSA-N
MW448.48 g/mol
LogP1.94
Rot. Bonds2

About (4aS,14aR)-7-(dimethylamino)-1,13,14a-trihydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide

(4aS,14aR)-7-(dimethylamino)-1,13,14a-trihydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (PubChem CID 146657176) has the molecular formula C25H24N2O6 and a molecular weight of 448.48 g/mol. Its IUPAC name is (4aS,14aR)-7-(dimethylamino)-1,13,14a-trihydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide.

Molecular Properties

Compound Name(4aS,14aR)-7-(dimethylamino)-1,13,14a-trihydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
PubChem CID146657176
Molecular FormulaC25H24N2O6
Molecular Weight448.48 g/mol
Exact Mass448.16
IUPAC Name(4aS,14aR)-7-(dimethylamino)-1,13,14a-trihydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
SMILESCN(C)c1c2c(cc3ccccc13)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3CC1C2
InChIInChI=1S/C25H24N2O6/c1-27(2)20-14-6-4-3-5-11(14)8-16-15(20)9-12-7-13-10-17(28)19(24(26)32)23(31)25(13,33)22(30)18(12)21(16)29/h3-6,8,12-13,29,31,33H,7,9-10H2,1-2H3,(H2,26,32)/t12?,13-,25-/m0/s1
InChIKeyHSBCDZJXYLVCIK-IQYZIMNOSA-N
XLogP1.94
TPSA141.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(8aR,13aR)-7,8a,9-trihydroxy-6,8,11-trioxo-5,12,12a,13,13a,14-hexahydronaphtho[3,2-j]phenanthridine-10-carboxamide
CID 134232746
7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(3-hydroxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722703
(4aS,5aR,12aR)-9-amino-8-chloro-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54688820
7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(4-methoxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722711
(4aS,14aR)-10-[(cyclopentylamino)methyl]-7-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
CID 146658505
(4aS,12aR)-9-acetyl-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 70909570
(4aS,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-(pyrrolidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 126596613
(12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(phenylcarbamoylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 138512096
2-[(10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-2-oxoacetic acid
CID 118554326
(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-prop-1-ynyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647366
(4aS,5aR,12aR)-9-(3,4-difluorophenyl)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647875
7-(dimethylamino)-9-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722764

Frequently Asked Questions

What is the IUPAC name of (4aS,14aR)-7-(dimethylamino)-1,13,14a-trihydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
The IUPAC name of (4aS,14aR)-7-(dimethylamino)-1,13,14a-trihydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (CID 146657176) is (4aS,14aR)-7-(dimethylamino)-1,13,14a-trihydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide.
What is the SMILES notation for (4aS,14aR)-7-(dimethylamino)-1,13,14a-trihydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
The canonical SMILES for (4aS,14aR)-7-(dimethylamino)-1,13,14a-trihydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is CN(C)c1c2c(cc3ccccc13)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3CC1C2.
What is the InChIKey of (4aS,14aR)-7-(dimethylamino)-1,13,14a-trihydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
The InChIKey is HSBCDZJXYLVCIK-IQYZIMNOSA-N. The full InChI is InChI=1S/C25H24N2O6/c1-27(2)20-14-6-4-3-5-11(14)8-16-15(20)9-12-7-13-10-17(28)19(24(26)32)23(31)25(13,33)22(30)18(12)21(16)29/h3-6,8,12-13,29,31,33H,7,9-10H2,1-2H3,(H2,26,32)/t12?,13-,25-/m0/s1.
What are the key properties of (4aS,14aR)-7-(dimethylamino)-1,13,14a-trihydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
(4aS,14aR)-7-(dimethylamino)-1,13,14a-trihydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide has a molecular weight of 448.48 g/mol, XLogP of 1.94, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,14aR)-7-(dimethylamino)-1,13,14a-trihydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is sourced from PubChem (CID 146657176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).