5-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]pyridine-2-carbonitrile

C20H29N5O2 — CID 72855311

IUPAC5-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]pyridine-2-carbonitrile
SMILESCN1CCN([C@H]2CCN(C(=O)c3ccc(C#N)nc3)C[C@H]2CCCO)CC1
InChIInChI=1S/C20H29N5O2/c1-23-8-10-24(11-9-23)19-6-7-25(15-17(19)3-2-12-26)20(27)16-4-5-18(13-21)22-14-16/h4-5,14,17,19,26H,2-3,6-12,15H2,1H3/t17-,19+/m1/s1
InChIKeyINHYCRYNOCOPTD-MJGOQNOKSA-N
MW371.49 g/mol
LogP0.80
Rot. Bonds5

About 5-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]pyridine-2-carbonitrile

5-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]pyridine-2-carbonitrile (PubChem CID 72855311) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is 5-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]pyridine-2-carbonitrile
PubChem CID72855311
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC Name5-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]pyridine-2-carbonitrile
SMILESCN1CCN([C@H]2CCN(C(=O)c3ccc(C#N)nc3)C[C@H]2CCCO)CC1
InChIInChI=1S/C20H29N5O2/c1-23-8-10-24(11-9-23)19-6-7-25(15-17(19)3-2-12-26)20(27)16-4-5-18(13-21)22-14-16/h4-5,14,17,19,26H,2-3,6-12,15H2,1H3/t17-,19+/m1/s1
InChIKeyINHYCRYNOCOPTD-MJGOQNOKSA-N
XLogP0.80
TPSA83.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]pyridine-2-carbonitrile?
The IUPAC name of 5-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]pyridine-2-carbonitrile (CID 72855311) is 5-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]pyridine-2-carbonitrile is CN1CCN([C@H]2CCN(C(=O)c3ccc(C#N)nc3)C[C@H]2CCCO)CC1.
What is the InChIKey of 5-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]pyridine-2-carbonitrile?
The InChIKey is INHYCRYNOCOPTD-MJGOQNOKSA-N. The full InChI is InChI=1S/C20H29N5O2/c1-23-8-10-24(11-9-23)19-6-7-25(15-17(19)3-2-12-26)20(27)16-4-5-18(13-21)22-14-16/h4-5,14,17,19,26H,2-3,6-12,15H2,1H3/t17-,19+/m1/s1.
What are the key properties of 5-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]pyridine-2-carbonitrile?
5-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]pyridine-2-carbonitrile has a molecular weight of 371.49 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]pyridine-2-carbonitrile is sourced from PubChem (CID 72855311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).