(2S)-1-[[6-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid

C29H31N3O5 — CID 164627053

IUPAC(2S)-1-[[6-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid
SMILESCc1cc(C(=O)Nc2cccc(-c3ccc4c(c3)OCCO4)c2C)ncc1CN1CCCC[C@H]1C(=O)O
InChIInChI=1S/C29H31N3O5/c1-18-14-24(30-16-21(18)17-32-11-4-3-8-25(32)29(34)35)28(33)31-23-7-5-6-22(19(23)2)20-9-10-26-27(15-20)37-13-12-36-26/h5-7,9-10,14-16,25H,3-4,8,11-13,17H2,1-2H3,(H,31,33)(H,34,35)/t25-/m0/s1
InChIKeyDZLOKBYIOLWNIU-VWLOTQADSA-N
MW501.58 g/mol
LogP4.83
Rot. Bonds6

About (2S)-1-[[6-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[6-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid (PubChem CID 164627053) has the molecular formula C29H31N3O5 and a molecular weight of 501.58 g/mol. Its IUPAC name is (2S)-1-[[6-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[6-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid
PubChem CID164627053
Molecular FormulaC29H31N3O5
Molecular Weight501.58 g/mol
Exact Mass501.23
IUPAC Name(2S)-1-[[6-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid
SMILESCc1cc(C(=O)Nc2cccc(-c3ccc4c(c3)OCCO4)c2C)ncc1CN1CCCC[C@H]1C(=O)O
InChIInChI=1S/C29H31N3O5/c1-18-14-24(30-16-21(18)17-32-11-4-3-8-25(32)29(34)35)28(33)31-23-7-5-6-22(19(23)2)20-9-10-26-27(15-20)37-13-12-36-26/h5-7,9-10,14-16,25H,3-4,8,11-13,17H2,1-2H3,(H,31,33)(H,34,35)/t25-/m0/s1
InChIKeyDZLOKBYIOLWNIU-VWLOTQADSA-N
XLogP4.83
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[6-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid (CID 164627053) is (2S)-1-[[6-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[6-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[6-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid is Cc1cc(C(=O)Nc2cccc(-c3ccc4c(c3)OCCO4)c2C)ncc1CN1CCCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[[6-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is DZLOKBYIOLWNIU-VWLOTQADSA-N. The full InChI is InChI=1S/C29H31N3O5/c1-18-14-24(30-16-21(18)17-32-11-4-3-8-25(32)29(34)35)28(33)31-23-7-5-6-22(19(23)2)20-9-10-26-27(15-20)37-13-12-36-26/h5-7,9-10,14-16,25H,3-4,8,11-13,17H2,1-2H3,(H,31,33)(H,34,35)/t25-/m0/s1.
What are the key properties of (2S)-1-[[6-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[6-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 501.58 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[6-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 164627053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).