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

C23H32N4O — CID 118292290

IUPAC2-[1-(3-hydroxycyclobutyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(N2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)CN(C2CC(O)C2)C1
InChIInChI=1S/C23H32N4O/c24-9-8-23(15-26(16-23)19-12-20(28)13-19)27-10-6-18(7-11-27)25-22-14-21(22)17-4-2-1-3-5-17/h1-5,18-22,25,28H,6-8,10-16H2/t19?,20?,21-,22+/m0/s1
InChIKeyPPOYSOLYFOBOFP-QZNJRLLKSA-N
MW380.54 g/mol
LogP2.09
Rot. Bonds6

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

2-[1-(3-hydroxycyclobutyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 118292290) has the molecular formula C23H32N4O and a molecular weight of 380.54 g/mol. Its IUPAC name is 2-[1-(3-hydroxycyclobutyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(3-hydroxycyclobutyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
PubChem CID118292290
Molecular FormulaC23H32N4O
Molecular Weight380.54 g/mol
Exact Mass380.26
IUPAC Name2-[1-(3-hydroxycyclobutyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(N2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)CN(C2CC(O)C2)C1
InChIInChI=1S/C23H32N4O/c24-9-8-23(15-26(16-23)19-12-20(28)13-19)27-10-6-18(7-11-27)25-22-14-21(22)17-4-2-1-3-5-17/h1-5,18-22,25,28H,6-8,10-16H2/t19?,20?,21-,22+/m0/s1
InChIKeyPPOYSOLYFOBOFP-QZNJRLLKSA-N
XLogP2.09
TPSA62.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[1-(3-hydroxycyclobutyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile with MolForge

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Related Compounds

US9994546, Example 103
CID 118297911
US9994546, Example 3
CID 118292326
US9994546, Example 5
CID 118292437
US9994546, Example 61
CID 118292439
US9994546, Example 72
CID 118297853
US9994546, Example 87
CID 118297861
US9994546, Example 89
CID 118297862
US9994546, Example 60
CID 118297878
US9994546, Example 75
CID 118297889
US9994546, Example 76
CID 118297890
US9994546, Example 74
CID 118297924
US9994546, Example 106
CID 118297945

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-hydroxycyclobutyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-(3-hydroxycyclobutyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile (CID 118292290) is 2-[1-(3-hydroxycyclobutyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-(3-hydroxycyclobutyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(3-hydroxycyclobutyl)-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(C2CC(O)C2)C1.
What is the InChIKey of 2-[1-(3-hydroxycyclobutyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is PPOYSOLYFOBOFP-QZNJRLLKSA-N. The full InChI is InChI=1S/C23H32N4O/c24-9-8-23(15-26(16-23)19-12-20(28)13-19)27-10-6-18(7-11-27)25-22-14-21(22)17-4-2-1-3-5-17/h1-5,18-22,25,28H,6-8,10-16H2/t19?,20?,21-,22+/m0/s1.
What are the key properties of 2-[1-(3-hydroxycyclobutyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
2-[1-(3-hydroxycyclobutyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 380.54 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-hydroxycyclobutyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 118292290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).