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

C24H32N4O2 — CID 118292271

IUPAC2-[1-(oxolane-2-carbonyl)-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(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?/m0/s1
InChIKeyBMNSVVYABBFIOM-UGGDCYSXSA-N
MW408.55 g/mol
LogP2.27
Rot. Bonds6

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

2-[1-(oxolane-2-carbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 118292271) 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,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(oxolane-2-carbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
PubChem CID118292271
Molecular FormulaC24H32N4O2
Molecular Weight408.55 g/mol
Exact Mass408.25
IUPAC Name2-[1-(oxolane-2-carbonyl)-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(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?/m0/s1
InChIKeyBMNSVVYABBFIOM-UGGDCYSXSA-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

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

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Related Compounds

US9994546, Example 82
CID 118297855
US9994546, Example 85
CID 118297856
US9994546, Example 114
CID 118297901
US9994546, Example 116
CID 118297904
US9994546, Example 107
CID 118297917
US9994546, Example 108
CID 118297942
US9994546, Example 115
CID 118297948
US9994546, Example 117
CID 118297953
(2S)-N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]piperidin-3-yl]oxolane-2-carboxamide
CID 156563012
N-[4-(3,4-difluorophenyl)piperidin-3-yl]oxolane-2-carboxamide
CID 120486651
(2S,5R)-5-(aminomethyl)-N-[4-(4-fluorophenyl)piperidin-3-yl]oxolane-2-carboxamide
CID 121661114
(2S,5R)-5-(aminomethyl)-N-[4-(3,4-difluorophenyl)piperidin-3-yl]oxolane-2-carboxamide
CID 121661193

Frequently Asked Questions

What is the IUPAC name of 2-[1-(oxolane-2-carbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-(oxolane-2-carbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile (CID 118292271) is 2-[1-(oxolane-2-carbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-(oxolane-2-carbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(oxolane-2-carbonyl)-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)C2CCCO2)C1.
What is the InChIKey of 2-[1-(oxolane-2-carbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is BMNSVVYABBFIOM-UGGDCYSXSA-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?/m0/s1.
What are the key properties of 2-[1-(oxolane-2-carbonyl)-3-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
2-[1-(oxolane-2-carbonyl)-3-[4-[[(1R,2S)-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,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 118292271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).