N-[5-[9-[4-(5-methylthiophen-2-yl)-1,8-dihydropyrrolo[2,3-c]azepin-2-yl]-10,11-diazatricyclo[6.3.0.03,5]undeca-1,5,7,9-tetraen-6-yl]-3-pyridinyl]cyclopentanecarboxamide

C33H30N6OS — CID 145247015

About N-[5-[9-[4-(5-methylthiophen-2-yl)-1,8-dihydropyrrolo[2,3-c]azepin-2-yl]-10,11-diazatricyclo[6.3.0.03,5]undeca-1,5,7,9-tetraen-6-yl]-3-pyridinyl]cyclopentanecarboxamide

N-[5-[9-[4-(5-methylthiophen-2-yl)-1,8-dihydropyrrolo[2,3-c]azepin-2-yl]-10,11-diazatricyclo[6.3.0.03,5]undeca-1,5,7,9-tetraen-6-yl]-3-pyridinyl]cyclopentanecarboxamide (PubChem CID 145247015) has the molecular formula C33H30N6OS and a molecular weight of 558.71 g/mol. Its IUPAC name is N-[5-[9-[4-(5-methylthiophen-2-yl)-1,8-dihydropyrrolo[2,3-c]azepin-2-yl]-10,11-diazatricyclo[6.3.0.03,5]undeca-1,5,7,9-tetraen-6-yl]-3-pyridinyl]cyclopentanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[9-[4-(5-methylthiophen-2-yl)-1,8-dihydropyrrolo[2,3-c]azepin-2-yl]-10,11-diazatricyclo[6.3.0.03,5]undeca-1,5,7,9-tetraen-6-yl]-3-pyridinyl]cyclopentanecarboxamide
• PubChem CID: 145247015
• Molecular Formula: C33H30N6OS
• Molecular Weight: 558.71 g/mol
• Exact Mass: 558.22
• IUPAC Name: N-[5-[9-[4-(5-methylthiophen-2-yl)-1,8-dihydropyrrolo[2,3-c]azepin-2-yl]-10,11-diazatricyclo[6.3.0.03,5]undeca-1,5,7,9-tetraen-6-yl]-3-pyridinyl]cyclopentanecarboxamide
• SMILES: Cc1ccc(C2=CC=NCc3[nH]c(-c4n[nH]c5c4=CC(c4cncc(NC(=O)C6CCCC6)c4)=C4CC4C=5)cc32)s1
• InChI: InChI=1S/C33H30N6OS/c1-18-6-7-31(41-18)23-8-9-34-17-30-26(23)14-29(37-30)32-27-13-25(24-11-20(24)12-28(27)38-39-32)21-10-22(16-35-15-21)36-33(40)19-4-2-3-5-19/h6-10,12-16,19-20,37-38H,2-5,11,17H2,1H3,(H,36,40)
• InChIKey: GDLXOMZTWRRKNW-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 98.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.71
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[5-[9-[4-(5-methylthiophen-2-yl)-1,8-dihydropyrrolo[2,3-c]azepin-2-yl]-10,11-diazatricyclo[6.3.0.03,5]undeca-1,5,7,9-tetraen-6-yl]-3-pyridinyl]cyclopentanecarboxamide?

The IUPAC name of N-[5-[9-[4-(5-methylthiophen-2-yl)-1,8-dihydropyrrolo[2,3-c]azepin-2-yl]-10,11-diazatricyclo[6.3.0.03,5]undeca-1,5,7,9-tetraen-6-yl]-3-pyridinyl]cyclopentanecarboxamide (CID 145247015) is N-[5-[9-[4-(5-methylthiophen-2-yl)-1,8-dihydropyrrolo[2,3-c]azepin-2-yl]-10,11-diazatricyclo[6.3.0.03,5]undeca-1,5,7,9-tetraen-6-yl]-3-pyridinyl]cyclopentanecarboxamide.

What is the SMILES notation for N-[5-[9-[4-(5-methylthiophen-2-yl)-1,8-dihydropyrrolo[2,3-c]azepin-2-yl]-10,11-diazatricyclo[6.3.0.03,5]undeca-1,5,7,9-tetraen-6-yl]-3-pyridinyl]cyclopentanecarboxamide?

The canonical SMILES for N-[5-[9-[4-(5-methylthiophen-2-yl)-1,8-dihydropyrrolo[2,3-c]azepin-2-yl]-10,11-diazatricyclo[6.3.0.03,5]undeca-1,5,7,9-tetraen-6-yl]-3-pyridinyl]cyclopentanecarboxamide is Cc1ccc(C2=CC=NCc3[nH]c(-c4n[nH]c5c4=CC(c4cncc(NC(=O)C6CCCC6)c4)=C4CC4C=5)cc32)s1.

What is the InChIKey of N-[5-[9-[4-(5-methylthiophen-2-yl)-1,8-dihydropyrrolo[2,3-c]azepin-2-yl]-10,11-diazatricyclo[6.3.0.03,5]undeca-1,5,7,9-tetraen-6-yl]-3-pyridinyl]cyclopentanecarboxamide?

The InChIKey is GDLXOMZTWRRKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N6OS/c1-18-6-7-31(41-18)23-8-9-34-17-30-26(23)14-29(37-30)32-27-13-25(24-11-20(24)12-28(27)38-39-32)21-10-22(16-35-15-21)36-33(40)19-4-2-3-5-19/h6-10,12-16,19-20,37-38H,2-5,11,17H2,1H3,(H,36,40).

What are the key properties of N-[5-[9-[4-(5-methylthiophen-2-yl)-1,8-dihydropyrrolo[2,3-c]azepin-2-yl]-10,11-diazatricyclo[6.3.0.03,5]undeca-1,5,7,9-tetraen-6-yl]-3-pyridinyl]cyclopentanecarboxamide?

N-[5-[9-[4-(5-methylthiophen-2-yl)-1,8-dihydropyrrolo[2,3-c]azepin-2-yl]-10,11-diazatricyclo[6.3.0.03,5]undeca-1,5,7,9-tetraen-6-yl]-3-pyridinyl]cyclopentanecarboxamide has a molecular weight of 558.71 g/mol, XLogP of 5.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[9-[4-(5-methylthiophen-2-yl)-1,8-dihydropyrrolo[2,3-c]azepin-2-yl]-10,11-diazatricyclo[6.3.0.03,5]undeca-1,5,7,9-tetraen-6-yl]-3-pyridinyl]cyclopentanecarboxamide is sourced from PubChem (CID 145247015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).