2-[1-(1-hydroxycyclopentanecarbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile

C25H34N4O2 — CID 118292349

About 2-[1-(1-hydroxycyclopentanecarbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile

2-[1-(1-hydroxycyclopentanecarbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 118292349) has the molecular formula C25H34N4O2 and a molecular weight of 422.57 g/mol. Its IUPAC name is 2-[1-(1-hydroxycyclopentanecarbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-(1-hydroxycyclopentanecarbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 118292349
• Molecular Formula: C25H34N4O2
• Molecular Weight: 422.57 g/mol
• Exact Mass: 422.27
• IUPAC Name: 2-[1-(1-hydroxycyclopentanecarbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
• SMILES: N#CCC1(N2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)CN(C(=O)C2(O)CCCC2)C1
• InChI: InChI=1S/C25H34N4O2/c26-13-12-24(17-28(18-24)23(30)25(31)10-4-5-11-25)29-14-8-20(9-15-29)27-22-16-21(22)19-6-2-1-3-7-19/h1-3,6-7,20-22,27,31H,4-5,8-12,14-18H2/t21-,22+/m0/s1
• InChIKey: TVDKZBASXPLLBZ-FCHUYYIVSA-N
• XLogP: 2.40
• TPSA: 79.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.57
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-hydroxycyclopentanecarbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?

The IUPAC name of 2-[1-(1-hydroxycyclopentanecarbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile (CID 118292349) is 2-[1-(1-hydroxycyclopentanecarbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[1-(1-hydroxycyclopentanecarbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[1-(1-hydroxycyclopentanecarbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile is N#CCC1(N2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)CN(C(=O)C2(O)CCCC2)C1.

What is the InChIKey of 2-[1-(1-hydroxycyclopentanecarbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?

The InChIKey is TVDKZBASXPLLBZ-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H34N4O2/c26-13-12-24(17-28(18-24)23(30)25(31)10-4-5-11-25)29-14-8-20(9-15-29)27-22-16-21(22)19-6-2-1-3-7-19/h1-3,6-7,20-22,27,31H,4-5,8-12,14-18H2/t21-,22+/m0/s1.

What are the key properties of 2-[1-(1-hydroxycyclopentanecarbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?

2-[1-(1-hydroxycyclopentanecarbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 422.57 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(1-hydroxycyclopentanecarbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 118292349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).