7-N-[[2-[6-(methylamino)isoquinolin-1-yl]phenyl]methyl]-8-propan-2-yl-5-N-(pyrrolidin-3-ylmethyl)-1H-1,2,4,6-tetrazonine-5,7-diamine

C30H37N9 — CID 169186870

About 7-N-[[2-[6-(methylamino)isoquinolin-1-yl]phenyl]methyl]-8-propan-2-yl-5-N-(pyrrolidin-3-ylmethyl)-1H-1,2,4,6-tetrazonine-5,7-diamine

7-N-[[2-[6-(methylamino)isoquinolin-1-yl]phenyl]methyl]-8-propan-2-yl-5-N-(pyrrolidin-3-ylmethyl)-1H-1,2,4,6-tetrazonine-5,7-diamine (PubChem CID 169186870) has the molecular formula C30H37N9 and a molecular weight of 523.69 g/mol. Its IUPAC name is 7-N-[[2-[6-(methylamino)isoquinolin-1-yl]phenyl]methyl]-8-propan-2-yl-5-N-(pyrrolidin-3-ylmethyl)-1H-1,2,4,6-tetrazonine-5,7-diamine.

Molecular Properties

• Compound Name: 7-N-[[2-[6-(methylamino)isoquinolin-1-yl]phenyl]methyl]-8-propan-2-yl-5-N-(pyrrolidin-3-ylmethyl)-1H-1,2,4,6-tetrazonine-5,7-diamine
• PubChem CID: 169186870
• Molecular Formula: C30H37N9
• Molecular Weight: 523.69 g/mol
• Exact Mass: 523.32
• IUPAC Name: 7-N-[[2-[6-(methylamino)isoquinolin-1-yl]phenyl]methyl]-8-propan-2-yl-5-N-(pyrrolidin-3-ylmethyl)-1H-1,2,4,6-tetrazonine-5,7-diamine
• SMILES: CNc1ccc2c(-c3ccccc3CNc3nc(NCC4CCNC4)ncn[nH]cc3C(C)C)nccc2c1
• InChI: InChI=1S/C30H37N9/c1-20(2)27-18-37-38-19-36-30(35-16-21-10-12-32-15-21)39-29(27)34-17-23-6-4-5-7-25(23)28-26-9-8-24(31-3)14-22(26)11-13-33-28/h4-9,11,13-14,18-21,31-32,37H,10,12,15-17H2,1-3H3,(H2,34,35,36,38,39)/b27-18-
• InChIKey: RMSPSEYEZVTLPN-IMRQLAEWSA-N
• XLogP: 5.34
• TPSA: 115.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.69
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-N-[[2-[6-(methylamino)isoquinolin-1-yl]phenyl]methyl]-8-propan-2-yl-5-N-(pyrrolidin-3-ylmethyl)-1H-1,2,4,6-tetrazonine-5,7-diamine?

The IUPAC name of 7-N-[[2-[6-(methylamino)isoquinolin-1-yl]phenyl]methyl]-8-propan-2-yl-5-N-(pyrrolidin-3-ylmethyl)-1H-1,2,4,6-tetrazonine-5,7-diamine (CID 169186870) is 7-N-[[2-[6-(methylamino)isoquinolin-1-yl]phenyl]methyl]-8-propan-2-yl-5-N-(pyrrolidin-3-ylmethyl)-1H-1,2,4,6-tetrazonine-5,7-diamine.

What is the SMILES notation for 7-N-[[2-[6-(methylamino)isoquinolin-1-yl]phenyl]methyl]-8-propan-2-yl-5-N-(pyrrolidin-3-ylmethyl)-1H-1,2,4,6-tetrazonine-5,7-diamine?

The canonical SMILES for 7-N-[[2-[6-(methylamino)isoquinolin-1-yl]phenyl]methyl]-8-propan-2-yl-5-N-(pyrrolidin-3-ylmethyl)-1H-1,2,4,6-tetrazonine-5,7-diamine is CNc1ccc2c(-c3ccccc3CNc3nc(NCC4CCNC4)ncn[nH]cc3C(C)C)nccc2c1.

What is the InChIKey of 7-N-[[2-[6-(methylamino)isoquinolin-1-yl]phenyl]methyl]-8-propan-2-yl-5-N-(pyrrolidin-3-ylmethyl)-1H-1,2,4,6-tetrazonine-5,7-diamine?

The InChIKey is RMSPSEYEZVTLPN-IMRQLAEWSA-N. The full InChI is InChI=1S/C30H37N9/c1-20(2)27-18-37-38-19-36-30(35-16-21-10-12-32-15-21)39-29(27)34-17-23-6-4-5-7-25(23)28-26-9-8-24(31-3)14-22(26)11-13-33-28/h4-9,11,13-14,18-21,31-32,37H,10,12,15-17H2,1-3H3,(H2,34,35,36,38,39)/b27-18-.

What are the key properties of 7-N-[[2-[6-(methylamino)isoquinolin-1-yl]phenyl]methyl]-8-propan-2-yl-5-N-(pyrrolidin-3-ylmethyl)-1H-1,2,4,6-tetrazonine-5,7-diamine?

7-N-[[2-[6-(methylamino)isoquinolin-1-yl]phenyl]methyl]-8-propan-2-yl-5-N-(pyrrolidin-3-ylmethyl)-1H-1,2,4,6-tetrazonine-5,7-diamine has a molecular weight of 523.69 g/mol, XLogP of 5.34, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-[[2-[6-(methylamino)isoquinolin-1-yl]phenyl]methyl]-8-propan-2-yl-5-N-(pyrrolidin-3-ylmethyl)-1H-1,2,4,6-tetrazonine-5,7-diamine is sourced from PubChem (CID 169186870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).