(4R,4aS,5aR,12aR)-9-(aminomethyl)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-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-[(propan-2-ylamino)methyl]furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-2-ylacetyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C87H94N10O23 — CID 157224318

About (4R,4aS,5aR,12aR)-9-(aminomethyl)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-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-[(propan-2-ylamino)methyl]furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-2-ylacetyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4R,4aS,5aR,12aR)-9-(aminomethyl)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-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-[(propan-2-ylamino)methyl]furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-2-ylacetyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 157224318) has the molecular formula C87H94N10O23 and a molecular weight of 1647.76 g/mol. Its IUPAC name is (4R,4aS,5aR,12aR)-9-(aminomethyl)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-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-[(propan-2-ylamino)methyl]furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-2-ylacetyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aS,5aR,12aR)-9-(aminomethyl)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-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-[(propan-2-ylamino)methyl]furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-2-ylacetyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 157224318
• Molecular Formula: C87H94N10O23
• Molecular Weight: 1647.76 g/mol
• Exact Mass: 1646.65
• IUPAC Name: (4R,4aS,5aR,12aR)-9-(aminomethyl)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-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-[(propan-2-ylamino)methyl]furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-2-ylacetyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CC(C)NCc1ccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)o1.CN(C)[C@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(C(=O)Cc5ccccn5)c4C[C@H]3C[C@@H]12.CN(C)c1ccc(-c2cc(CN)c(O)c3c2C[C@H]2C[C@H]4[C@@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)cc1
• InChI: InChI=1S/C30H34N4O7.C29H33N3O8.C28H27N3O8/c1-33(2)16-7-5-13(6-8-16)17-10-15(12-31)24(35)21-18(17)9-14-11-19-23(34(3)4)26(37)22(29(32)40)28(39)30(19,41)27(38)20(14)25(21)36;1-12(2)31-11-14-5-8-19(40-14)15-6-7-18(33)21-16(15)9-13-10-17-23(32(3)4)25(35)22(28(30)38)27(37)29(17,39)26(36)20(13)24(21)34;1-31(2)22-16-10-12-9-15-14(18(33)11-13-5-3-4-8-30-13)6-7-17(32)20(15)23(34)19(12)25(36)28(16,39)26(37)21(24(22)35)27(29)38/h5-8,10,14,19,23,35-36,39,41H,9,11-12,31H2,1-4H3,(H2,32,40);5-8,12-13,17,23,31,33-34,37,39H,9-11H2,1-4H3,(H2,30,38);3-8,12,16,22,32,34,37,39H,9-11H2,1-2H3,(H2,29,38)/t14-,19-,23+,30-;13-,17-,23+,29-;12-,16-,22+,28-/m000/s1
• InChIKey: YPELEAYRMIPSKZ-VDLWNZJHSA-N
• XLogP: 3.66
• TPSA: 568.56 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 30
• Rotatable Bonds: 16
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1647.76
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,5aR,12aR)-9-(aminomethyl)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-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-[(propan-2-ylamino)methyl]furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-2-ylacetyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4R,4aS,5aR,12aR)-9-(aminomethyl)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-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-[(propan-2-ylamino)methyl]furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-2-ylacetyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 157224318) is (4R,4aS,5aR,12aR)-9-(aminomethyl)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-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-[(propan-2-ylamino)methyl]furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-2-ylacetyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4R,4aS,5aR,12aR)-9-(aminomethyl)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-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-[(propan-2-ylamino)methyl]furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-2-ylacetyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4R,4aS,5aR,12aR)-9-(aminomethyl)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-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-[(propan-2-ylamino)methyl]furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-2-ylacetyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC(C)NCc1ccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)o1.CN(C)[C@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(C(=O)Cc5ccccn5)c4C[C@H]3C[C@@H]12.CN(C)c1ccc(-c2cc(CN)c(O)c3c2C[C@H]2C[C@H]4[C@@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)cc1.

What is the InChIKey of (4R,4aS,5aR,12aR)-9-(aminomethyl)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-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-[(propan-2-ylamino)methyl]furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-2-ylacetyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is YPELEAYRMIPSKZ-VDLWNZJHSA-N. The full InChI is InChI=1S/C30H34N4O7.C29H33N3O8.C28H27N3O8/c1-33(2)16-7-5-13(6-8-16)17-10-15(12-31)24(35)21-18(17)9-14-11-19-23(34(3)4)26(37)22(29(32)40)28(39)30(19,41)27(38)20(14)25(21)36;1-12(2)31-11-14-5-8-19(40-14)15-6-7-18(33)21-16(15)9-13-10-17-23(32(3)4)25(35)22(28(30)38)27(37)29(17,39)26(36)20(13)24(21)34;1-31(2)22-16-10-12-9-15-14(18(33)11-13-5-3-4-8-30-13)6-7-17(32)20(15)23(34)19(12)25(36)28(16,39)26(37)21(24(22)35)27(29)38/h5-8,10,14,19,23,35-36,39,41H,9,11-12,31H2,1-4H3,(H2,32,40);5-8,12-13,17,23,31,33-34,37,39H,9-11H2,1-4H3,(H2,30,38);3-8,12,16,22,32,34,37,39H,9-11H2,1-2H3,(H2,29,38)/t14-,19-,23+,30-;13-,17-,23+,29-;12-,16-,22+,28-/m000/s1.

What are the key properties of (4R,4aS,5aR,12aR)-9-(aminomethyl)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-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-[(propan-2-ylamino)methyl]furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-2-ylacetyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4R,4aS,5aR,12aR)-9-(aminomethyl)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-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-[(propan-2-ylamino)methyl]furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-2-ylacetyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 1647.76 g/mol, XLogP of 3.66, 16 rotatable bonds, 17 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,5aR,12aR)-9-(aminomethyl)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-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-[(propan-2-ylamino)methyl]furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(2-pyridin-2-ylacetyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 157224318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).