3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-[6-[(1S)-1-(1-propan-2-yloxycarbonylpiperidin-4-yl)ethoxy]-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C32H39N5O6 — CID 67135156

IUPAC3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-[6-[(1S)-1-(1-propan-2-yloxycarbonylpiperidin-4-yl)ethoxy]-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCC(C)OC(=O)N1CCC([C@H](C)Oc2ccc(-c3ccc4c(c3)CN(C(=O)O)C(C(=O)N3CCC[C@H]3C#N)C4)cn2)CC1
InChIInChI=1S/C32H39N5O6/c1-20(2)42-32(41)35-13-10-22(11-14-35)21(3)43-29-9-8-25(18-34-29)23-6-7-24-16-28(37(31(39)40)19-26(24)15-23)30(38)36-12-4-5-27(36)17-33/h6-9,15,18,20-22,27-28H,4-5,10-14,16,19H2,1-3H3,(H,39,40)/t21-,27-,28?/m0/s1
InChIKeyLVHIKAUWXJCLFM-NTSPKJRMSA-N
MW589.69 g/mol
LogP4.69
Rot. Bonds6

About 3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-[6-[(1S)-1-(1-propan-2-yloxycarbonylpiperidin-4-yl)ethoxy]-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-[6-[(1S)-1-(1-propan-2-yloxycarbonylpiperidin-4-yl)ethoxy]-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 67135156) has the molecular formula C32H39N5O6 and a molecular weight of 589.69 g/mol. Its IUPAC name is 3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-[6-[(1S)-1-(1-propan-2-yloxycarbonylpiperidin-4-yl)ethoxy]-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-[6-[(1S)-1-(1-propan-2-yloxycarbonylpiperidin-4-yl)ethoxy]-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID67135156
Molecular FormulaC32H39N5O6
Molecular Weight589.69 g/mol
Exact Mass589.29
IUPAC Name3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-[6-[(1S)-1-(1-propan-2-yloxycarbonylpiperidin-4-yl)ethoxy]-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCC(C)OC(=O)N1CCC([C@H](C)Oc2ccc(-c3ccc4c(c3)CN(C(=O)O)C(C(=O)N3CCC[C@H]3C#N)C4)cn2)CC1
InChIInChI=1S/C32H39N5O6/c1-20(2)42-32(41)35-13-10-22(11-14-35)21(3)43-29-9-8-25(18-34-29)23-6-7-24-16-28(37(31(39)40)19-26(24)15-23)30(38)36-12-4-5-27(36)17-33/h6-9,15,18,20-22,27-28H,4-5,10-14,16,19H2,1-3H3,(H,39,40)/t21-,27-,28?/m0/s1
InChIKeyLVHIKAUWXJCLFM-NTSPKJRMSA-N
XLogP4.69
TPSA136.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.69
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-[6-[(1S)-1-(1-propan-2-yloxycarbonylpiperidin-4-yl)ethoxy]-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid with MolForge

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Related Compounds

propan-2-yl 4-[(1S)-1-[[5-[3-(2-cyanopyrrolidine-1-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
CID 66822710
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
4-[1-[[5-[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylic acid
CID 140578876
propan-2-yl 4-[1-[[5-[3-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpyrrolidin-1-yl)-3-oxopropyl]phenyl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
CID 91017501
propan-2-yl 4-[(1R)-1-[[5-[4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)-3-fluorophenyl]-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
CID 66822851
propan-2-yl 4-[(1R)-1-[5-(4-methylsulfonylphenyl)pyrazin-2-yl]oxyethyl]piperidine-1-carboxylate
CID 59177827
propan-2-yl 4-[[4-[4-[2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]phenoxy]methyl]piperidine-1-carboxylate
CID 66822859
propan-2-yl 4-[[6-[4-[2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 66823007
propan-2-yl 4-[[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-4-phenylphenoxy]methyl]piperidine-1-carboxylate
CID 142710929
propan-2-yl 4-[(1S)-1-(2-chloropyrimidin-5-yl)oxyethyl]piperidine-1-carboxylate
CID 154077034
ethyl 5-(6-propan-2-yloxy-3-pyridinyl)-2,3-dihydro-1H-indole-2-carboxylate
CID 151120168
(2S)-1-[(3S)-7-propoxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile
CID 59996155

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-[6-[(1S)-1-(1-propan-2-yloxycarbonylpiperidin-4-yl)ethoxy]-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-[6-[(1S)-1-(1-propan-2-yloxycarbonylpiperidin-4-yl)ethoxy]-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 67135156) is 3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-[6-[(1S)-1-(1-propan-2-yloxycarbonylpiperidin-4-yl)ethoxy]-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-[6-[(1S)-1-(1-propan-2-yloxycarbonylpiperidin-4-yl)ethoxy]-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-[6-[(1S)-1-(1-propan-2-yloxycarbonylpiperidin-4-yl)ethoxy]-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is CC(C)OC(=O)N1CCC([C@H](C)Oc2ccc(-c3ccc4c(c3)CN(C(=O)O)C(C(=O)N3CCC[C@H]3C#N)C4)cn2)CC1.
What is the InChIKey of 3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-[6-[(1S)-1-(1-propan-2-yloxycarbonylpiperidin-4-yl)ethoxy]-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is LVHIKAUWXJCLFM-NTSPKJRMSA-N. The full InChI is InChI=1S/C32H39N5O6/c1-20(2)42-32(41)35-13-10-22(11-14-35)21(3)43-29-9-8-25(18-34-29)23-6-7-24-16-28(37(31(39)40)19-26(24)15-23)30(38)36-12-4-5-27(36)17-33/h6-9,15,18,20-22,27-28H,4-5,10-14,16,19H2,1-3H3,(H,39,40)/t21-,27-,28?/m0/s1.
What are the key properties of 3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-[6-[(1S)-1-(1-propan-2-yloxycarbonylpiperidin-4-yl)ethoxy]-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-[6-[(1S)-1-(1-propan-2-yloxycarbonylpiperidin-4-yl)ethoxy]-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 589.69 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-7-[6-[(1S)-1-(1-propan-2-yloxycarbonylpiperidin-4-yl)ethoxy]-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 67135156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).