(4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(pyridin-3-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C29H33N5O7 — CID 137476109

About (4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(pyridin-3-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(pyridin-3-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 137476109) has the molecular formula C29H33N5O7 and a molecular weight of 563.61 g/mol. Its IUPAC name is (4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(pyridin-3-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(pyridin-3-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 137476109
• Molecular Formula: C29H33N5O7
• Molecular Weight: 563.61 g/mol
• Exact Mass: 563.24
• IUPAC Name: (4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(pyridin-3-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)c1cc(CNc2cccnc2)c(O)c2c1C[C@@H]1C[C@@H]3C(N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C29H33N5O7/c1-33(2)18-10-14(11-32-15-6-5-7-31-12-15)23(35)20-16(18)8-13-9-17-22(34(3)4)25(37)21(28(30)40)27(39)29(17,41)26(38)19(13)24(20)36/h5-7,10,12-13,17,22,32,35-36,39,41H,8-9,11H2,1-4H3,(H2,30,40)/t13-,17-,22?,29+/m1/s1
• InChIKey: YPRYAWPFDGDLEZ-MODZBLAQSA-N
• XLogP: 1.04
• TPSA: 189.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	563.61
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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 (4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(pyridin-3-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(pyridin-3-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 137476109) is (4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(pyridin-3-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(pyridin-3-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(CNc2cccnc2)c(O)c2c1C[C@@H]1C[C@@H]3C(N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.

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

The InChIKey is YPRYAWPFDGDLEZ-MODZBLAQSA-N. The full InChI is InChI=1S/C29H33N5O7/c1-33(2)18-10-14(11-32-15-6-5-7-31-12-15)23(35)20-16(18)8-13-9-17-22(34(3)4)25(37)21(28(30)40)27(39)29(17,41)26(38)19(13)24(20)36/h5-7,10,12-13,17,22,32,35-36,39,41H,8-9,11H2,1-4H3,(H2,30,40)/t13-,17-,22?,29+/m1/s1.

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

(4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(pyridin-3-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 563.61 g/mol, XLogP of 1.04, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(pyridin-3-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 137476109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).