(2R)-6-methylidene-1-(2-methylpyrazol-3-yl)-2-propyl-5-[(2S)-pyrrolidin-2-yl]-2,3,7,8-tetrahydroazocine

C19H30N4 — CID 174088444

IUPAC(2R)-6-methylidene-1-(2-methylpyrazol-3-yl)-2-propyl-5-[(2S)-pyrrolidin-2-yl]-2,3,7,8-tetrahydroazocine
SMILESC=C1CCN(c2ccnn2C)[C@H](CCC)CC=C1[C@@H]1CCCN1
InChIInChI=1S/C19H30N4/c1-4-6-16-8-9-17(18-7-5-12-20-18)15(2)11-14-23(16)19-10-13-21-22(19)3/h9-10,13,16,18,20H,2,4-8,11-12,14H2,1,3H3/t16-,18+/m1/s1
InChIKeyYHXIKEWPCJYGIX-AEFFLSMTSA-N
MW314.48 g/mol
LogP3.42
Rot. Bonds4

About (2R)-6-methylidene-1-(2-methylpyrazol-3-yl)-2-propyl-5-[(2S)-pyrrolidin-2-yl]-2,3,7,8-tetrahydroazocine

(2R)-6-methylidene-1-(2-methylpyrazol-3-yl)-2-propyl-5-[(2S)-pyrrolidin-2-yl]-2,3,7,8-tetrahydroazocine (PubChem CID 174088444) has the molecular formula C19H30N4 and a molecular weight of 314.48 g/mol. Its IUPAC name is (2R)-6-methylidene-1-(2-methylpyrazol-3-yl)-2-propyl-5-[(2S)-pyrrolidin-2-yl]-2,3,7,8-tetrahydroazocine.

Molecular Properties

Compound Name(2R)-6-methylidene-1-(2-methylpyrazol-3-yl)-2-propyl-5-[(2S)-pyrrolidin-2-yl]-2,3,7,8-tetrahydroazocine
PubChem CID174088444
Molecular FormulaC19H30N4
Molecular Weight314.48 g/mol
Exact Mass314.25
IUPAC Name(2R)-6-methylidene-1-(2-methylpyrazol-3-yl)-2-propyl-5-[(2S)-pyrrolidin-2-yl]-2,3,7,8-tetrahydroazocine
SMILESC=C1CCN(c2ccnn2C)[C@H](CCC)CC=C1[C@@H]1CCCN1
InChIInChI=1S/C19H30N4/c1-4-6-16-8-9-17(18-7-5-12-20-18)15(2)11-14-23(16)19-10-13-21-22(19)3/h9-10,13,16,18,20H,2,4-8,11-12,14H2,1,3H3/t16-,18+/m1/s1
InChIKeyYHXIKEWPCJYGIX-AEFFLSMTSA-N
XLogP3.42
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-6-methylidene-1-(2-methylpyrazol-3-yl)-2-propyl-5-[(2S)-pyrrolidin-2-yl]-2,3,7,8-tetrahydroazocine?
The IUPAC name of (2R)-6-methylidene-1-(2-methylpyrazol-3-yl)-2-propyl-5-[(2S)-pyrrolidin-2-yl]-2,3,7,8-tetrahydroazocine (CID 174088444) is (2R)-6-methylidene-1-(2-methylpyrazol-3-yl)-2-propyl-5-[(2S)-pyrrolidin-2-yl]-2,3,7,8-tetrahydroazocine.
What is the SMILES notation for (2R)-6-methylidene-1-(2-methylpyrazol-3-yl)-2-propyl-5-[(2S)-pyrrolidin-2-yl]-2,3,7,8-tetrahydroazocine?
The canonical SMILES for (2R)-6-methylidene-1-(2-methylpyrazol-3-yl)-2-propyl-5-[(2S)-pyrrolidin-2-yl]-2,3,7,8-tetrahydroazocine is C=C1CCN(c2ccnn2C)[C@H](CCC)CC=C1[C@@H]1CCCN1.
What is the InChIKey of (2R)-6-methylidene-1-(2-methylpyrazol-3-yl)-2-propyl-5-[(2S)-pyrrolidin-2-yl]-2,3,7,8-tetrahydroazocine?
The InChIKey is YHXIKEWPCJYGIX-AEFFLSMTSA-N. The full InChI is InChI=1S/C19H30N4/c1-4-6-16-8-9-17(18-7-5-12-20-18)15(2)11-14-23(16)19-10-13-21-22(19)3/h9-10,13,16,18,20H,2,4-8,11-12,14H2,1,3H3/t16-,18+/m1/s1.
What are the key properties of (2R)-6-methylidene-1-(2-methylpyrazol-3-yl)-2-propyl-5-[(2S)-pyrrolidin-2-yl]-2,3,7,8-tetrahydroazocine?
(2R)-6-methylidene-1-(2-methylpyrazol-3-yl)-2-propyl-5-[(2S)-pyrrolidin-2-yl]-2,3,7,8-tetrahydroazocine has a molecular weight of 314.48 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-methylidene-1-(2-methylpyrazol-3-yl)-2-propyl-5-[(2S)-pyrrolidin-2-yl]-2,3,7,8-tetrahydroazocine is sourced from PubChem (CID 174088444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).