(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-[(pyridin-3-ylmethylamino)methyl]furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C32H32N4O8 — CID 54694598

IUPAC(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-[(pyridin-3-ylmethylamino)methyl]furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(CNCc6cccnc6)o5)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C32H32N4O8/c1-36(2)26-20-11-16-10-19-18(22-8-5-17(44-22)14-35-13-15-4-3-9-34-12-15)6-7-21(37)24(19)27(38)23(16)29(40)32(20,43)30(41)25(28(26)39)31(33)42/h3-9,12,16,20,26,35,37-38,41,43H,10-11,13-14H2,1-2H3,(H2,33,42)/t16-,20-,26-,32-/m0/s1
InChIKeyOLIKSHCZBJMQQC-YKGIFYAISA-N
MW600.63 g/mol
LogP1.91
Rot. Bonds7

About (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-[(pyridin-3-ylmethylamino)methyl]furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-[(pyridin-3-ylmethylamino)methyl]furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54694598) has the molecular formula C32H32N4O8 and a molecular weight of 600.63 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-[(pyridin-3-ylmethylamino)methyl]furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-[(pyridin-3-ylmethylamino)methyl]furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54694598
Molecular FormulaC32H32N4O8
Molecular Weight600.63 g/mol
Exact Mass600.22
IUPAC Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-[(pyridin-3-ylmethylamino)methyl]furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(CNCc6cccnc6)o5)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C32H32N4O8/c1-36(2)26-20-11-16-10-19-18(22-8-5-17(44-22)14-35-13-15-4-3-9-34-12-15)6-7-21(37)24(19)27(38)23(16)29(40)32(20,43)30(41)25(28(26)39)31(33)42/h3-9,12,16,20,26,35,37-38,41,43H,10-11,13-14H2,1-2H3,(H2,33,42)/t16-,20-,26-,32-/m0/s1
InChIKeyOLIKSHCZBJMQQC-YKGIFYAISA-N
XLogP1.91
TPSA199.45 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500600.63
LogP ≤ 51.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-[(pyridin-3-ylmethylamino)methyl]furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

7-[5-[(tert-butylamino)methyl]furan-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54719119
4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyridin-3-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54719113
(4S,4aR,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137475964
5-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-N-(2-methoxyethyl)furan-2-carboxamide;methane
CID 158083548
7-(3-chloro-4-pyridinyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137012641
potassium;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyrimidin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;iodide
CID 159731372
(4aS,5aR,12aR)-7-[4-[(benzylamino)methyl]thiophen-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-7-[5-[(tert-butylamino)methyl]furan-2-yl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 161332241
(4aR,5aS,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[4-[(propan-2-ylamino)methyl]phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58461455
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[5-[(pyridin-3-ylmethylamino)methyl]furan-2-yl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90939652
(4R,4aS,5aR,12aR)-7-(5-bromo-3-pyridinyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476516
(4S,4aS,5aR,12aR)-7-(5-bromo-3-pyridinyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54705559
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-phenylacetyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59095612

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-[(pyridin-3-ylmethylamino)methyl]furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-[(pyridin-3-ylmethylamino)methyl]furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54694598) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-[(pyridin-3-ylmethylamino)methyl]furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-[(pyridin-3-ylmethylamino)methyl]furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-[(pyridin-3-ylmethylamino)methyl]furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(CNCc6cccnc6)o5)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-[(pyridin-3-ylmethylamino)methyl]furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is OLIKSHCZBJMQQC-YKGIFYAISA-N. The full InChI is InChI=1S/C32H32N4O8/c1-36(2)26-20-11-16-10-19-18(22-8-5-17(44-22)14-35-13-15-4-3-9-34-12-15)6-7-21(37)24(19)27(38)23(16)29(40)32(20,43)30(41)25(28(26)39)31(33)42/h3-9,12,16,20,26,35,37-38,41,43H,10-11,13-14H2,1-2H3,(H2,33,42)/t16-,20-,26-,32-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-[(pyridin-3-ylmethylamino)methyl]furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-[(pyridin-3-ylmethylamino)methyl]furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 600.63 g/mol, XLogP of 1.91, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-[(pyridin-3-ylmethylamino)methyl]furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54694598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).