9-[[bis(1H-pyrazol-5-ylmethyl)amino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C32H38N8O7 — CID 123289874

About 9-[[bis(1H-pyrazol-5-ylmethyl)amino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

9-[[bis(1H-pyrazol-5-ylmethyl)amino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123289874) has the molecular formula C32H38N8O7 and a molecular weight of 646.71 g/mol. Its IUPAC name is 9-[[bis(1H-pyrazol-5-ylmethyl)amino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: 9-[[bis(1H-pyrazol-5-ylmethyl)amino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123289874
• Molecular Formula: C32H38N8O7
• Molecular Weight: 646.71 g/mol
• Exact Mass: 646.29
• IUPAC Name: 9-[[bis(1H-pyrazol-5-ylmethyl)amino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)c1cc(CN(Cc2ccn[nH]2)Cc2ccn[nH]2)c(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)C(=O)C3(O)C(=O)C1C2=O
• InChI: InChI=1S/C32H38N8O7/c1-38(2)21-11-16(12-40(13-17-5-7-34-36-17)14-18-6-8-35-37-18)26(41)23-19(21)9-15-10-20-25(39(3)4)28(43)24(31(33)46)30(45)32(20,47)29(44)22(15)27(23)42/h5-8,11,15,20,22,24-25,41,47H,9-10,12-14H2,1-4H3,(H2,33,46)(H,34,36)(H,35,37)
• InChIKey: HYKJJAUPIYMFQG-UHFFFAOYSA-N
• XLogP: -0.42
• TPSA: 218.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.71
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[[bis(1H-pyrazol-5-ylmethyl)amino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of 9-[[bis(1H-pyrazol-5-ylmethyl)amino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123289874) is 9-[[bis(1H-pyrazol-5-ylmethyl)amino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for 9-[[bis(1H-pyrazol-5-ylmethyl)amino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for 9-[[bis(1H-pyrazol-5-ylmethyl)amino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)c1cc(CN(Cc2ccn[nH]2)Cc2ccn[nH]2)c(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)C(=O)C3(O)C(=O)C1C2=O.

What is the InChIKey of 9-[[bis(1H-pyrazol-5-ylmethyl)amino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is HYKJJAUPIYMFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N8O7/c1-38(2)21-11-16(12-40(13-17-5-7-34-36-17)14-18-6-8-35-37-18)26(41)23-19(21)9-15-10-20-25(39(3)4)28(43)24(31(33)46)30(45)32(20,47)29(44)22(15)27(23)42/h5-8,11,15,20,22,24-25,41,47H,9-10,12-14H2,1-4H3,(H2,33,46)(H,34,36)(H,35,37).

What are the key properties of 9-[[bis(1H-pyrazol-5-ylmethyl)amino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

9-[[bis(1H-pyrazol-5-ylmethyl)amino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 646.71 g/mol, XLogP of -0.42, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[[bis(1H-pyrazol-5-ylmethyl)amino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123289874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).