propan-2-yl 4-[(1S)-1-[[5-[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate;hydrochloride

C31H40ClN5O4 — CID 66822707

IUPACpropan-2-yl 4-[(1S)-1-[[5-[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate;hydrochloride
SMILESCC(C)OC(=O)N1CCC([C@H](C)Oc2ccc(-c3ccc4c(c3)CN[C@H](C(=O)N3CCC[C@H]3C#N)C4)cn2)CC1.Cl
InChIInChI=1S/C31H39N5O4.ClH/c1-20(2)39-31(38)35-13-10-22(11-14-35)21(3)40-29-9-8-25(18-34-29)23-6-7-24-16-28(33-19-26(24)15-23)30(37)36-12-4-5-27(36)17-32;/h6-9,15,18,20-22,27-28,33H,4-5,10-14,16,19H2,1-3H3;1H/t21-,27-,28-;/m0./s1
InChIKeySJBLAJVEBUOHLZ-IFMVTMBQSA-N
MW582.15 g/mol
LogP4.72
Rot. Bonds6

About propan-2-yl 4-[(1S)-1-[[5-[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate;hydrochloride

propan-2-yl 4-[(1S)-1-[[5-[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate;hydrochloride (PubChem CID 66822707) has the molecular formula C31H40ClN5O4 and a molecular weight of 582.15 g/mol. Its IUPAC name is propan-2-yl 4-[(1S)-1-[[5-[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namepropan-2-yl 4-[(1S)-1-[[5-[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate;hydrochloride
PubChem CID66822707
Molecular FormulaC31H40ClN5O4
Molecular Weight582.15 g/mol
Exact Mass581.28
IUPAC Namepropan-2-yl 4-[(1S)-1-[[5-[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate;hydrochloride
SMILESCC(C)OC(=O)N1CCC([C@H](C)Oc2ccc(-c3ccc4c(c3)CN[C@H](C(=O)N3CCC[C@H]3C#N)C4)cn2)CC1.Cl
InChIInChI=1S/C31H39N5O4.ClH/c1-20(2)39-31(38)35-13-10-22(11-14-35)21(3)40-29-9-8-25(18-34-29)23-6-7-24-16-28(33-19-26(24)15-23)30(37)36-12-4-5-27(36)17-32;/h6-9,15,18,20-22,27-28,33H,4-5,10-14,16,19H2,1-3H3;1H/t21-,27-,28-;/m0./s1
InChIKeySJBLAJVEBUOHLZ-IFMVTMBQSA-N
XLogP4.72
TPSA107.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.15
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(1S)-1-[[5-[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate;hydrochloride?
The IUPAC name of propan-2-yl 4-[(1S)-1-[[5-[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate;hydrochloride (CID 66822707) is propan-2-yl 4-[(1S)-1-[[5-[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate;hydrochloride.
What is the SMILES notation for propan-2-yl 4-[(1S)-1-[[5-[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate;hydrochloride?
The canonical SMILES for propan-2-yl 4-[(1S)-1-[[5-[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate;hydrochloride is CC(C)OC(=O)N1CCC([C@H](C)Oc2ccc(-c3ccc4c(c3)CN[C@H](C(=O)N3CCC[C@H]3C#N)C4)cn2)CC1.Cl.
What is the InChIKey of propan-2-yl 4-[(1S)-1-[[5-[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate;hydrochloride?
The InChIKey is SJBLAJVEBUOHLZ-IFMVTMBQSA-N. The full InChI is InChI=1S/C31H39N5O4.ClH/c1-20(2)39-31(38)35-13-10-22(11-14-35)21(3)40-29-9-8-25(18-34-29)23-6-7-24-16-28(33-19-26(24)15-23)30(37)36-12-4-5-27(36)17-32;/h6-9,15,18,20-22,27-28,33H,4-5,10-14,16,19H2,1-3H3;1H/t21-,27-,28-;/m0./s1.
What are the key properties of propan-2-yl 4-[(1S)-1-[[5-[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate;hydrochloride?
propan-2-yl 4-[(1S)-1-[[5-[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate;hydrochloride has a molecular weight of 582.15 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(1S)-1-[[5-[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 66822707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).