4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[(3-propan-2-yl-2-pyridinyl)methyl]amino]piperidine-1-carboxylic acid

C22H29ClN4O2 — CID 69294815

IUPAC4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[(3-propan-2-yl-2-pyridinyl)methyl]amino]piperidine-1-carboxylic acid
SMILESCc1cc(Cl)cnc1CN(Cc1ncccc1C(C)C)C1CCN(C(=O)O)CC1
InChIInChI=1S/C22H29ClN4O2/c1-15(2)19-5-4-8-24-21(19)14-27(13-20-16(3)11-17(23)12-25-20)18-6-9-26(10-7-18)22(28)29/h4-5,8,11-12,15,18H,6-7,9-10,13-14H2,1-3H3,(H,28,29)
InChIKeySYDGCOHKTJOHKQ-UHFFFAOYSA-N
MW416.95 g/mol
LogP4.71
Rot. Bonds6

About 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[(3-propan-2-yl-2-pyridinyl)methyl]amino]piperidine-1-carboxylic acid

4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[(3-propan-2-yl-2-pyridinyl)methyl]amino]piperidine-1-carboxylic acid (PubChem CID 69294815) has the molecular formula C22H29ClN4O2 and a molecular weight of 416.95 g/mol. Its IUPAC name is 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[(3-propan-2-yl-2-pyridinyl)methyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[(3-propan-2-yl-2-pyridinyl)methyl]amino]piperidine-1-carboxylic acid
PubChem CID69294815
Molecular FormulaC22H29ClN4O2
Molecular Weight416.95 g/mol
Exact Mass416.20
IUPAC Name4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[(3-propan-2-yl-2-pyridinyl)methyl]amino]piperidine-1-carboxylic acid
SMILESCc1cc(Cl)cnc1CN(Cc1ncccc1C(C)C)C1CCN(C(=O)O)CC1
InChIInChI=1S/C22H29ClN4O2/c1-15(2)19-5-4-8-24-21(19)14-27(13-20-16(3)11-17(23)12-25-20)18-6-9-26(10-7-18)22(28)29/h4-5,8,11-12,15,18H,6-7,9-10,13-14H2,1-3H3,(H,28,29)
InChIKeySYDGCOHKTJOHKQ-UHFFFAOYSA-N
XLogP4.71
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[(3-propan-2-yl-2-pyridinyl)methyl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[(3-propan-2-yl-2-pyridinyl)methyl]amino]piperidine-1-carboxylic acid (CID 69294815) is 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[(3-propan-2-yl-2-pyridinyl)methyl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[(3-propan-2-yl-2-pyridinyl)methyl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[(3-propan-2-yl-2-pyridinyl)methyl]amino]piperidine-1-carboxylic acid is Cc1cc(Cl)cnc1CN(Cc1ncccc1C(C)C)C1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[(3-propan-2-yl-2-pyridinyl)methyl]amino]piperidine-1-carboxylic acid?
The InChIKey is SYDGCOHKTJOHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O2/c1-15(2)19-5-4-8-24-21(19)14-27(13-20-16(3)11-17(23)12-25-20)18-6-9-26(10-7-18)22(28)29/h4-5,8,11-12,15,18H,6-7,9-10,13-14H2,1-3H3,(H,28,29).
What are the key properties of 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[(3-propan-2-yl-2-pyridinyl)methyl]amino]piperidine-1-carboxylic acid?
4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[(3-propan-2-yl-2-pyridinyl)methyl]amino]piperidine-1-carboxylic acid has a molecular weight of 416.95 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[(3-propan-2-yl-2-pyridinyl)methyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 69294815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).