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

C24H32N4O2 — CID 118297917

IUPAC2-[1-(oxolane-2-carbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)CN(C(=O)C2CCCO2)C1
InChIInChI=1S/C24H32N4O2/c25-11-10-24(16-27(17-24)23(29)22-7-4-14-30-22)28-12-8-19(9-13-28)26-21-15-20(21)18-5-2-1-3-6-18/h1-3,5-6,19-22,26H,4,7-10,12-17H2/t20?,21-,22?/m1/s1
InChIKeyBMNSVVYABBFIOM-ATKRNPRHSA-N
MW408.55 g/mol
LogP2.27
Rot. Bonds6

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

2-[1-(oxolane-2-carbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 118297917) has the molecular formula C24H32N4O2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 2-[1-(oxolane-2-carbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(oxolane-2-carbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
PubChem CID118297917
Molecular FormulaC24H32N4O2
Molecular Weight408.55 g/mol
Exact Mass408.25
IUPAC Name2-[1-(oxolane-2-carbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)CN(C(=O)C2CCCO2)C1
InChIInChI=1S/C24H32N4O2/c25-11-10-24(16-27(17-24)23(29)22-7-4-14-30-22)28-12-8-19(9-13-28)26-21-15-20(21)18-5-2-1-3-6-18/h1-3,5-6,19-22,26H,4,7-10,12-17H2/t20?,21-,22?/m1/s1
InChIKeyBMNSVVYABBFIOM-ATKRNPRHSA-N
XLogP2.27
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(oxolane-2-carbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-(oxolane-2-carbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile (CID 118297917) is 2-[1-(oxolane-2-carbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-(oxolane-2-carbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(oxolane-2-carbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile is N#CCC1(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)CN(C(=O)C2CCCO2)C1.
What is the InChIKey of 2-[1-(oxolane-2-carbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is BMNSVVYABBFIOM-ATKRNPRHSA-N. The full InChI is InChI=1S/C24H32N4O2/c25-11-10-24(16-27(17-24)23(29)22-7-4-14-30-22)28-12-8-19(9-13-28)26-21-15-20(21)18-5-2-1-3-6-18/h1-3,5-6,19-22,26H,4,7-10,12-17H2/t20?,21-,22?/m1/s1.
What are the key properties of 2-[1-(oxolane-2-carbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
2-[1-(oxolane-2-carbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 408.55 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(oxolane-2-carbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 118297917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).