4-[(3S)-3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]cinnoline-3-carbonitrile

C20H25N5O — CID 97017391

IUPAC4-[(3S)-3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]cinnoline-3-carbonitrile
SMILESN#Cc1nnc2ccccc2c1N1CC[C@H](OCCN2CCCCC2)C1
InChIInChI=1S/C20H25N5O/c21-14-19-20(17-6-2-3-7-18(17)22-23-19)25-11-8-16(15-25)26-13-12-24-9-4-1-5-10-24/h2-3,6-7,16H,1,4-5,8-13,15H2/t16-/m0/s1
InChIKeyRWFXTVGYEOBGRB-INIZCTEOSA-N
MW351.45 g/mol
LogP2.58
Rot. Bonds5

About 4-[(3S)-3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]cinnoline-3-carbonitrile

4-[(3S)-3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]cinnoline-3-carbonitrile (PubChem CID 97017391) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is 4-[(3S)-3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]cinnoline-3-carbonitrile.

Molecular Properties

Compound Name4-[(3S)-3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]cinnoline-3-carbonitrile
PubChem CID97017391
Molecular FormulaC20H25N5O
Molecular Weight351.45 g/mol
Exact Mass351.21
IUPAC Name4-[(3S)-3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]cinnoline-3-carbonitrile
SMILESN#Cc1nnc2ccccc2c1N1CC[C@H](OCCN2CCCCC2)C1
InChIInChI=1S/C20H25N5O/c21-14-19-20(17-6-2-3-7-18(17)22-23-19)25-11-8-16(15-25)26-13-12-24-9-4-1-5-10-24/h2-3,6-7,16H,1,4-5,8-13,15H2/t16-/m0/s1
InChIKeyRWFXTVGYEOBGRB-INIZCTEOSA-N
XLogP2.58
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-Cinnolin-4-ylmorpholine
CID 12027114
N-(3-morpholin-4-ylpropyl)-3-phenylcinnolin-4-amine
CID 161364876
4-[4-(2-Fluorophenyl)piperazin-1-yl]cinnoline-3-carbonitrile
CID 52150001
4-[4-(4-Fluorophenyl)piperazin-1-yl]cinnoline-3-carbonitrile
CID 52150002
4-[4-[(2-Fluorophenyl)methyl]piperazin-1-yl]cinnoline-3-carbonitrile
CID 52150073
4-[4-[(3-Fluorophenyl)methyl]piperazin-1-yl]cinnoline-3-carbonitrile
CID 52150075
4-[4-[(4-Fluorophenyl)methyl]piperazin-1-yl]cinnoline-3-carbonitrile
CID 52150077
4-[2-(2,2,2-Trifluoroethoxy)ethylamino]cinnoline-3-carbonitrile
CID 64897487
4-[2-(2,2-Difluoroethoxy)ethylamino]cinnoline-3-carbonitrile
CID 103081512
4-[5-(Trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]cinnoline-3-carbonitrile
CID 128728177
4-[(5S)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]cinnoline-3-carbonitrile
CID 129348097
4-[(5R)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecan-2-yl]cinnoline-3-carbonitrile
CID 129348098

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]cinnoline-3-carbonitrile?
The IUPAC name of 4-[(3S)-3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]cinnoline-3-carbonitrile (CID 97017391) is 4-[(3S)-3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]cinnoline-3-carbonitrile.
What is the SMILES notation for 4-[(3S)-3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]cinnoline-3-carbonitrile?
The canonical SMILES for 4-[(3S)-3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]cinnoline-3-carbonitrile is N#Cc1nnc2ccccc2c1N1CC[C@H](OCCN2CCCCC2)C1.
What is the InChIKey of 4-[(3S)-3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]cinnoline-3-carbonitrile?
The InChIKey is RWFXTVGYEOBGRB-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25N5O/c21-14-19-20(17-6-2-3-7-18(17)22-23-19)25-11-8-16(15-25)26-13-12-24-9-4-1-5-10-24/h2-3,6-7,16H,1,4-5,8-13,15H2/t16-/m0/s1.
What are the key properties of 4-[(3S)-3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]cinnoline-3-carbonitrile?
4-[(3S)-3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]cinnoline-3-carbonitrile has a molecular weight of 351.45 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]cinnoline-3-carbonitrile is sourced from PubChem (CID 97017391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).