1-methyl-5-[7-methyl-5-(pyrrolidin-1-ylmethyl)-1H-azepin-3-yl]-3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)indazole

C32H37N7 — CID 154655032

About 1-methyl-5-[7-methyl-5-(pyrrolidin-1-ylmethyl)-1H-azepin-3-yl]-3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)indazole

1-methyl-5-[7-methyl-5-(pyrrolidin-1-ylmethyl)-1H-azepin-3-yl]-3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)indazole (PubChem CID 154655032) has the molecular formula C32H37N7 and a molecular weight of 519.70 g/mol. Its IUPAC name is 1-methyl-5-[7-methyl-5-(pyrrolidin-1-ylmethyl)-1H-azepin-3-yl]-3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)indazole.

Molecular Properties

• Compound Name: 1-methyl-5-[7-methyl-5-(pyrrolidin-1-ylmethyl)-1H-azepin-3-yl]-3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)indazole
• PubChem CID: 154655032
• Molecular Formula: C32H37N7
• Molecular Weight: 519.70 g/mol
• Exact Mass: 519.31
• IUPAC Name: 1-methyl-5-[7-methyl-5-(pyrrolidin-1-ylmethyl)-1H-azepin-3-yl]-3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)indazole
• SMILES: CC1=CC(CN2CCCC2)=CC(c2ccc3c(c2)c(-c2cc4c(N5CCCCC5)cncc4[nH]2)nn3C)=CN1
• InChI: InChI=1S/C32H37N7/c1-22-14-23(21-38-10-6-7-11-38)15-25(18-34-22)24-8-9-30-27(16-24)32(36-37(30)2)28-17-26-29(35-28)19-33-20-31(26)39-12-4-3-5-13-39/h8-9,14-20,34-35H,3-7,10-13,21H2,1-2H3
• InChIKey: CEVWCSCCYCETNU-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 65.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.70
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[7-methyl-5-(pyrrolidin-1-ylmethyl)-1H-azepin-3-yl]-3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)indazole?

The IUPAC name of 1-methyl-5-[7-methyl-5-(pyrrolidin-1-ylmethyl)-1H-azepin-3-yl]-3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)indazole (CID 154655032) is 1-methyl-5-[7-methyl-5-(pyrrolidin-1-ylmethyl)-1H-azepin-3-yl]-3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)indazole.

What is the SMILES notation for 1-methyl-5-[7-methyl-5-(pyrrolidin-1-ylmethyl)-1H-azepin-3-yl]-3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)indazole?

The canonical SMILES for 1-methyl-5-[7-methyl-5-(pyrrolidin-1-ylmethyl)-1H-azepin-3-yl]-3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)indazole is CC1=CC(CN2CCCC2)=CC(c2ccc3c(c2)c(-c2cc4c(N5CCCCC5)cncc4[nH]2)nn3C)=CN1.

What is the InChIKey of 1-methyl-5-[7-methyl-5-(pyrrolidin-1-ylmethyl)-1H-azepin-3-yl]-3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)indazole?

The InChIKey is CEVWCSCCYCETNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7/c1-22-14-23(21-38-10-6-7-11-38)15-25(18-34-22)24-8-9-30-27(16-24)32(36-37(30)2)28-17-26-29(35-28)19-33-20-31(26)39-12-4-3-5-13-39/h8-9,14-20,34-35H,3-7,10-13,21H2,1-2H3.

What are the key properties of 1-methyl-5-[7-methyl-5-(pyrrolidin-1-ylmethyl)-1H-azepin-3-yl]-3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)indazole?

1-methyl-5-[7-methyl-5-(pyrrolidin-1-ylmethyl)-1H-azepin-3-yl]-3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)indazole has a molecular weight of 519.70 g/mol, XLogP of 5.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-5-[7-methyl-5-(pyrrolidin-1-ylmethyl)-1H-azepin-3-yl]-3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)indazole is sourced from PubChem (CID 154655032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).