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

C24H32N4O2 — CID 118297901

IUPAC2-[1-[(3R)-oxolane-3-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)[C@@H]2CCOC2)C1
InChIInChI=1S/C24H32N4O2/c25-10-9-24(16-27(17-24)23(29)19-8-13-30-15-19)28-11-6-20(7-12-28)26-22-14-21(22)18-4-2-1-3-5-18/h1-5,19-22,26H,6-9,11-17H2/t19-,21?,22-/m1/s1
InChIKeyPNLVAMICRIAANP-PSQUCKQXSA-N
MW408.55 g/mol
LogP2.13
Rot. Bonds6

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

2-[1-[(3R)-oxolane-3-carbonyl]-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 118297901) has the molecular formula C24H32N4O2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 2-[1-[(3R)-oxolane-3-carbonyl]-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(3R)-oxolane-3-carbonyl]-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
PubChem CID118297901
Molecular FormulaC24H32N4O2
Molecular Weight408.55 g/mol
Exact Mass408.25
IUPAC Name2-[1-[(3R)-oxolane-3-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)[C@@H]2CCOC2)C1
InChIInChI=1S/C24H32N4O2/c25-10-9-24(16-27(17-24)23(29)19-8-13-30-15-19)28-11-6-20(7-12-28)26-22-14-21(22)18-4-2-1-3-5-18/h1-5,19-22,26H,6-9,11-17H2/t19-,21?,22-/m1/s1
InChIKeyPNLVAMICRIAANP-PSQUCKQXSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3R)-oxolane-3-carbonyl]-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-[(3R)-oxolane-3-carbonyl]-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile (CID 118297901) is 2-[1-[(3R)-oxolane-3-carbonyl]-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-[(3R)-oxolane-3-carbonyl]-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-[(3R)-oxolane-3-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)[C@@H]2CCOC2)C1.
What is the InChIKey of 2-[1-[(3R)-oxolane-3-carbonyl]-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is PNLVAMICRIAANP-PSQUCKQXSA-N. The full InChI is InChI=1S/C24H32N4O2/c25-10-9-24(16-27(17-24)23(29)19-8-13-30-15-19)28-11-6-20(7-12-28)26-22-14-21(22)18-4-2-1-3-5-18/h1-5,19-22,26H,6-9,11-17H2/t19-,21?,22-/m1/s1.
What are the key properties of 2-[1-[(3R)-oxolane-3-carbonyl]-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
2-[1-[(3R)-oxolane-3-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 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3R)-oxolane-3-carbonyl]-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 118297901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).