N-[4-[[4-(7-hydroxy-6-methoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]phenyl]cyclopropanecarboxamide

C26H28N7O3S+ — CID 123573855

About N-[4-[[4-(7-hydroxy-6-methoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]phenyl]cyclopropanecarboxamide

N-[4-[[4-(7-hydroxy-6-methoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]phenyl]cyclopropanecarboxamide (PubChem CID 123573855) has the molecular formula C26H28N7O3S+ and a molecular weight of 518.62 g/mol. Its IUPAC name is N-[4-[[4-(7-hydroxy-6-methoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]phenyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[4-[[4-(7-hydroxy-6-methoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]phenyl]cyclopropanecarboxamide
• PubChem CID: 123573855
• Molecular Formula: C26H28N7O3S+
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.20
• IUPAC Name: N-[4-[[4-(7-hydroxy-6-methoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]phenyl]cyclopropanecarboxamide
• SMILES: COc1cc2c(cc1O)[nH]c1nc[nH+]c(N3CCN(C(=S)Nc4ccc(NC(=O)C5CC5)cc4)CC3)c12
• InChI: InChI=1S/C26H27N7O3S/c1-36-21-12-18-19(13-20(21)34)31-23-22(18)24(28-14-27-23)32-8-10-33(11-9-32)26(37)30-17-6-4-16(5-7-17)29-25(35)15-2-3-15/h4-7,12-15,34H,2-3,8-11H2,1H3,(H,29,35)(H,30,37)(H,27,28,31)/p+1
• InChIKey: ZFVBOPASZPSRHD-UHFFFAOYSA-O
• XLogP: 3.11
• TPSA: 119.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(7-hydroxy-6-methoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]phenyl]cyclopropanecarboxamide?

The IUPAC name of N-[4-[[4-(7-hydroxy-6-methoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]phenyl]cyclopropanecarboxamide (CID 123573855) is N-[4-[[4-(7-hydroxy-6-methoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]phenyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[4-[[4-(7-hydroxy-6-methoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]phenyl]cyclopropanecarboxamide?

The canonical SMILES for N-[4-[[4-(7-hydroxy-6-methoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]phenyl]cyclopropanecarboxamide is COc1cc2c(cc1O)[nH]c1nc[nH+]c(N3CCN(C(=S)Nc4ccc(NC(=O)C5CC5)cc4)CC3)c12.

What is the InChIKey of N-[4-[[4-(7-hydroxy-6-methoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]phenyl]cyclopropanecarboxamide?

The InChIKey is ZFVBOPASZPSRHD-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H27N7O3S/c1-36-21-12-18-19(13-20(21)34)31-23-22(18)24(28-14-27-23)32-8-10-33(11-9-32)26(37)30-17-6-4-16(5-7-17)29-25(35)15-2-3-15/h4-7,12-15,34H,2-3,8-11H2,1H3,(H,29,35)(H,30,37)(H,27,28,31)/p+1.

What are the key properties of N-[4-[[4-(7-hydroxy-6-methoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]phenyl]cyclopropanecarboxamide?

N-[4-[[4-(7-hydroxy-6-methoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]phenyl]cyclopropanecarboxamide has a molecular weight of 518.62 g/mol, XLogP of 3.11, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-(7-hydroxy-6-methoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)piperazine-1-carbothioyl]amino]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 123573855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).