(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

C32H32N4O8 — CID 90939652

IUPAC(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
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=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/h3-9,12,16,20,23,25-26,35,37,43H,10-11,13-14H2,1-2H3,(H2,33,42)/t16-,20-,23?,25?,26-,32-/m0/s1
InChIKeyCIOFOFRGUNXZKC-ZYLYELKCSA-N
MW600.63 g/mol
LogP0.81
Rot. Bonds7

About (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

(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 (PubChem CID 90939652) has the molecular formula C32H32N4O8 and a molecular weight of 600.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90939652
Molecular FormulaC32H32N4O8
Molecular Weight600.63 g/mol
Exact Mass600.22
IUPAC Name(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
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=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/h3-9,12,16,20,23,25-26,35,37,43H,10-11,13-14H2,1-2H3,(H2,33,42)/t16-,20-,23?,25?,26-,32-/m0/s1
InChIKeyCIOFOFRGUNXZKC-ZYLYELKCSA-N
XLogP0.81
TPSA193.13 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.63
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[5-[(propan-2-ylamino)methyl]furan-2-yl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91094365
(4S,4aS,5aR,12aS)-7-[5-[(tert-butylamino)methyl]furan-2-yl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10281315
(4S,4aS,5aR,12aS)-7-[5-(cyclohexylmethyl)furan-2-yl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91444917
4-(dimethylamino)-10,12a-dihydroxy-7-(3-methyl-4-pyridinyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 137132058
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[3-[(2,2-dimethylpropylamino)methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91252202
(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
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-pyridin-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 136658928
(4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-[(propan-2-ylamino)methyl]phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91325356
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[3-[[3-(dimethylamino)propylamino]methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91178286
ethyl 2-[[4-[(6aS,10R,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]methylamino]acetate
CID 91485265
(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
2-[(6aR,10R,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]furan-3-carboxamide
CID 90749184

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(-c5ccc(CNCc6cccnc6)o5)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (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?
The InChIKey is CIOFOFRGUNXZKC-ZYLYELKCSA-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/h3-9,12,16,20,23,25-26,35,37,43H,10-11,13-14H2,1-2H3,(H2,33,42)/t16-,20-,23?,25?,26-,32-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 600.63 g/mol, XLogP of 0.81, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90939652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).