N-[5-[4-[5-amino-8-(5-methylthiophen-2-yl)-3,4-dihydrocyclohepta[d]imidazol-2-yl]-1,2-dihydrophthalazin-6-yl]-3-pyridinyl]cyclohexanecarboxamide

C33H33N7OS — CID 145036996

About N-[5-[4-[5-amino-8-(5-methylthiophen-2-yl)-3,4-dihydrocyclohepta[d]imidazol-2-yl]-1,2-dihydrophthalazin-6-yl]-3-pyridinyl]cyclohexanecarboxamide

N-[5-[4-[5-amino-8-(5-methylthiophen-2-yl)-3,4-dihydrocyclohepta[d]imidazol-2-yl]-1,2-dihydrophthalazin-6-yl]-3-pyridinyl]cyclohexanecarboxamide (PubChem CID 145036996) has the molecular formula C33H33N7OS and a molecular weight of 575.74 g/mol. Its IUPAC name is N-[5-[4-[5-amino-8-(5-methylthiophen-2-yl)-3,4-dihydrocyclohepta[d]imidazol-2-yl]-1,2-dihydrophthalazin-6-yl]-3-pyridinyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[4-[5-amino-8-(5-methylthiophen-2-yl)-3,4-dihydrocyclohepta[d]imidazol-2-yl]-1,2-dihydrophthalazin-6-yl]-3-pyridinyl]cyclohexanecarboxamide
• PubChem CID: 145036996
• Molecular Formula: C33H33N7OS
• Molecular Weight: 575.74 g/mol
• Exact Mass: 575.25
• IUPAC Name: N-[5-[4-[5-amino-8-(5-methylthiophen-2-yl)-3,4-dihydrocyclohepta[d]imidazol-2-yl]-1,2-dihydrophthalazin-6-yl]-3-pyridinyl]cyclohexanecarboxamide
• SMILES: Cc1ccc(C2=CC=C(N)Cc3[nH]c(C4=NNCc5ccc(-c6cncc(NC(=O)C7CCCCC7)c6)cc54)nc32)s1
• InChI: InChI=1S/C33H33N7OS/c1-19-7-12-29(42-19)26-11-10-24(34)15-28-30(26)39-32(38-28)31-27-14-21(8-9-22(27)17-36-40-31)23-13-25(18-35-16-23)37-33(41)20-5-3-2-4-6-20/h7-14,16,18,20,36H,2-6,15,17,34H2,1H3,(H,37,41)(H,38,39)
• InChIKey: OWCYTUHROFSSNJ-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 121.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.74
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[5-amino-8-(5-methylthiophen-2-yl)-3,4-dihydrocyclohepta[d]imidazol-2-yl]-1,2-dihydrophthalazin-6-yl]-3-pyridinyl]cyclohexanecarboxamide?

The IUPAC name of N-[5-[4-[5-amino-8-(5-methylthiophen-2-yl)-3,4-dihydrocyclohepta[d]imidazol-2-yl]-1,2-dihydrophthalazin-6-yl]-3-pyridinyl]cyclohexanecarboxamide (CID 145036996) is N-[5-[4-[5-amino-8-(5-methylthiophen-2-yl)-3,4-dihydrocyclohepta[d]imidazol-2-yl]-1,2-dihydrophthalazin-6-yl]-3-pyridinyl]cyclohexanecarboxamide.

What is the SMILES notation for N-[5-[4-[5-amino-8-(5-methylthiophen-2-yl)-3,4-dihydrocyclohepta[d]imidazol-2-yl]-1,2-dihydrophthalazin-6-yl]-3-pyridinyl]cyclohexanecarboxamide?

The canonical SMILES for N-[5-[4-[5-amino-8-(5-methylthiophen-2-yl)-3,4-dihydrocyclohepta[d]imidazol-2-yl]-1,2-dihydrophthalazin-6-yl]-3-pyridinyl]cyclohexanecarboxamide is Cc1ccc(C2=CC=C(N)Cc3[nH]c(C4=NNCc5ccc(-c6cncc(NC(=O)C7CCCCC7)c6)cc54)nc32)s1.

What is the InChIKey of N-[5-[4-[5-amino-8-(5-methylthiophen-2-yl)-3,4-dihydrocyclohepta[d]imidazol-2-yl]-1,2-dihydrophthalazin-6-yl]-3-pyridinyl]cyclohexanecarboxamide?

The InChIKey is OWCYTUHROFSSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N7OS/c1-19-7-12-29(42-19)26-11-10-24(34)15-28-30(26)39-32(38-28)31-27-14-21(8-9-22(27)17-36-40-31)23-13-25(18-35-16-23)37-33(41)20-5-3-2-4-6-20/h7-14,16,18,20,36H,2-6,15,17,34H2,1H3,(H,37,41)(H,38,39).

What are the key properties of N-[5-[4-[5-amino-8-(5-methylthiophen-2-yl)-3,4-dihydrocyclohepta[d]imidazol-2-yl]-1,2-dihydrophthalazin-6-yl]-3-pyridinyl]cyclohexanecarboxamide?

N-[5-[4-[5-amino-8-(5-methylthiophen-2-yl)-3,4-dihydrocyclohepta[d]imidazol-2-yl]-1,2-dihydrophthalazin-6-yl]-3-pyridinyl]cyclohexanecarboxamide has a molecular weight of 575.74 g/mol, XLogP of 6.05, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-[5-amino-8-(5-methylthiophen-2-yl)-3,4-dihydrocyclohepta[d]imidazol-2-yl]-1,2-dihydrophthalazin-6-yl]-3-pyridinyl]cyclohexanecarboxamide is sourced from PubChem (CID 145036996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).