benzyl 4-[[(3S)-3-methyl-4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate

C39H44N6O4 — CID 170616804

About benzyl 4-[[(3S)-3-methyl-4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate

benzyl 4-[[(3S)-3-methyl-4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 170616804) has the molecular formula C39H44N6O4 and a molecular weight of 660.82 g/mol. Its IUPAC name is benzyl 4-[[(3S)-3-methyl-4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[[(3S)-3-methyl-4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 170616804
• Molecular Formula: C39H44N6O4
• Molecular Weight: 660.82 g/mol
• Exact Mass: 660.34
• IUPAC Name: benzyl 4-[[(3S)-3-methyl-4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate
• SMILES: C[C@H]1CN(CC2CCN(C(=O)OCc3ccccc3)CC2)CCN1c1cccc2c(-c3ccc(=O)[nH]c3OCc3ccccc3)nn(C)c12
• InChI: InChI=1S/C39H44N6O4/c1-28-24-43(25-29-18-20-44(21-19-29)39(47)49-27-31-12-7-4-8-13-31)22-23-45(28)34-15-9-14-32-36(41-42(2)37(32)34)33-16-17-35(46)40-38(33)48-26-30-10-5-3-6-11-30/h3-17,28-29H,18-27H2,1-2H3,(H,40,46)/t28-/m0/s1
• InChIKey: ZQBLYZCITGQIIE-NDEPHWFRSA-N
• XLogP: 6.07
• TPSA: 95.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.82
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[(3S)-3-methyl-4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of benzyl 4-[[(3S)-3-methyl-4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate (CID 170616804) is benzyl 4-[[(3S)-3-methyl-4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for benzyl 4-[[(3S)-3-methyl-4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate?

The canonical SMILES for benzyl 4-[[(3S)-3-methyl-4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate is C[C@H]1CN(CC2CCN(C(=O)OCc3ccccc3)CC2)CCN1c1cccc2c(-c3ccc(=O)[nH]c3OCc3ccccc3)nn(C)c12.

What is the InChIKey of benzyl 4-[[(3S)-3-methyl-4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate?

The InChIKey is ZQBLYZCITGQIIE-NDEPHWFRSA-N. The full InChI is InChI=1S/C39H44N6O4/c1-28-24-43(25-29-18-20-44(21-19-29)39(47)49-27-31-12-7-4-8-13-31)22-23-45(28)34-15-9-14-32-36(41-42(2)37(32)34)33-16-17-35(46)40-38(33)48-26-30-10-5-3-6-11-30/h3-17,28-29H,18-27H2,1-2H3,(H,40,46)/t28-/m0/s1.

What are the key properties of benzyl 4-[[(3S)-3-methyl-4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate?

benzyl 4-[[(3S)-3-methyl-4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 660.82 g/mol, XLogP of 6.07, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[[(3S)-3-methyl-4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 170616804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).