methyl (3S)-3-[2-[5-chloro-4-[3-chloro-6-[[(1R)-1-(oxan-4-yl)ethyl]amino]-2-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate

C26H32Cl2N4O4 — CID 58284737

IUPACmethyl (3S)-3-[2-[5-chloro-4-[3-chloro-6-[[(1R)-1-(oxan-4-yl)ethyl]amino]-2-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@H](C(=O)Cc2cc(-c3nc(N[C@H](C)C4CCOCC4)ccc3Cl)c(Cl)cn2)C1
InChIInChI=1S/C26H32Cl2N4O4/c1-16(17-7-10-36-11-8-17)30-24-6-5-21(27)25(31-24)20-12-19(29-14-22(20)28)13-23(33)18-4-3-9-32(15-18)26(34)35-2/h5-6,12,14,16-18H,3-4,7-11,13,15H2,1-2H3,(H,30,31)/t16-,18+/m1/s1
InChIKeyXTKPQUZXEBIBMX-AEFFLSMTSA-N
MW535.47 g/mol
LogP5.27
Rot. Bonds7

About methyl (3S)-3-[2-[5-chloro-4-[3-chloro-6-[[(1R)-1-(oxan-4-yl)ethyl]amino]-2-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate

methyl (3S)-3-[2-[5-chloro-4-[3-chloro-6-[[(1R)-1-(oxan-4-yl)ethyl]amino]-2-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate (PubChem CID 58284737) has the molecular formula C26H32Cl2N4O4 and a molecular weight of 535.47 g/mol. Its IUPAC name is methyl (3S)-3-[2-[5-chloro-4-[3-chloro-6-[[(1R)-1-(oxan-4-yl)ethyl]amino]-2-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-[2-[5-chloro-4-[3-chloro-6-[[(1R)-1-(oxan-4-yl)ethyl]amino]-2-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate
PubChem CID58284737
Molecular FormulaC26H32Cl2N4O4
Molecular Weight535.47 g/mol
Exact Mass534.18
IUPAC Namemethyl (3S)-3-[2-[5-chloro-4-[3-chloro-6-[[(1R)-1-(oxan-4-yl)ethyl]amino]-2-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@H](C(=O)Cc2cc(-c3nc(N[C@H](C)C4CCOCC4)ccc3Cl)c(Cl)cn2)C1
InChIInChI=1S/C26H32Cl2N4O4/c1-16(17-7-10-36-11-8-17)30-24-6-5-21(27)25(31-24)20-12-19(29-14-22(20)28)13-23(33)18-4-3-9-32(15-18)26(34)35-2/h5-6,12,14,16-18H,3-4,7-11,13,15H2,1-2H3,(H,30,31)/t16-,18+/m1/s1
InChIKeyXTKPQUZXEBIBMX-AEFFLSMTSA-N
XLogP5.27
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.47
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[2-[5-chloro-4-[3-chloro-6-[[(1R)-1-(oxan-4-yl)ethyl]amino]-2-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate?
The IUPAC name of methyl (3S)-3-[2-[5-chloro-4-[3-chloro-6-[[(1R)-1-(oxan-4-yl)ethyl]amino]-2-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate (CID 58284737) is methyl (3S)-3-[2-[5-chloro-4-[3-chloro-6-[[(1R)-1-(oxan-4-yl)ethyl]amino]-2-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl (3S)-3-[2-[5-chloro-4-[3-chloro-6-[[(1R)-1-(oxan-4-yl)ethyl]amino]-2-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate?
The canonical SMILES for methyl (3S)-3-[2-[5-chloro-4-[3-chloro-6-[[(1R)-1-(oxan-4-yl)ethyl]amino]-2-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate is COC(=O)N1CCC[C@H](C(=O)Cc2cc(-c3nc(N[C@H](C)C4CCOCC4)ccc3Cl)c(Cl)cn2)C1.
What is the InChIKey of methyl (3S)-3-[2-[5-chloro-4-[3-chloro-6-[[(1R)-1-(oxan-4-yl)ethyl]amino]-2-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate?
The InChIKey is XTKPQUZXEBIBMX-AEFFLSMTSA-N. The full InChI is InChI=1S/C26H32Cl2N4O4/c1-16(17-7-10-36-11-8-17)30-24-6-5-21(27)25(31-24)20-12-19(29-14-22(20)28)13-23(33)18-4-3-9-32(15-18)26(34)35-2/h5-6,12,14,16-18H,3-4,7-11,13,15H2,1-2H3,(H,30,31)/t16-,18+/m1/s1.
What are the key properties of methyl (3S)-3-[2-[5-chloro-4-[3-chloro-6-[[(1R)-1-(oxan-4-yl)ethyl]amino]-2-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate?
methyl (3S)-3-[2-[5-chloro-4-[3-chloro-6-[[(1R)-1-(oxan-4-yl)ethyl]amino]-2-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate has a molecular weight of 535.47 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[2-[5-chloro-4-[3-chloro-6-[[(1R)-1-(oxan-4-yl)ethyl]amino]-2-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate is sourced from PubChem (CID 58284737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).