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

C23H32N4O — CID 118297945

IUPAC2-[1-(3-hydroxycyclobutyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(N2CCC(N[C@@H]3CC3c3ccccc3)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-/m1/s1
InChIKeyPPOYSOLYFOBOFP-YMOXTTMHSA-N
MW380.54 g/mol
LogP2.09
Rot. Bonds6

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

2-[1-(3-hydroxycyclobutyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 118297945) 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)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(3-hydroxycyclobutyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
PubChem CID118297945
Molecular FormulaC23H32N4O
Molecular Weight380.54 g/mol
Exact Mass380.26
IUPAC Name2-[1-(3-hydroxycyclobutyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(N2CCC(N[C@@H]3CC3c3ccccc3)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-/m1/s1
InChIKeyPPOYSOLYFOBOFP-YMOXTTMHSA-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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-hydroxycyclobutyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-(3-hydroxycyclobutyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile (CID 118297945) is 2-[1-(3-hydroxycyclobutyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-(3-hydroxycyclobutyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(3-hydroxycyclobutyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile is N#CCC1(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)CN(C2CC(O)C2)C1.
What is the InChIKey of 2-[1-(3-hydroxycyclobutyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is PPOYSOLYFOBOFP-YMOXTTMHSA-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-/m1/s1.
What are the key properties of 2-[1-(3-hydroxycyclobutyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
2-[1-(3-hydroxycyclobutyl)-3-[4-[[(1R)-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)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 118297945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).