methyl (3S)-3-[2-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate

C25H30Cl2N4O4 — CID 58284730

IUPACmethyl (3S)-3-[2-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@H](C(=O)Cc2cc(-c3nc(NCC4CCOCC4)ccc3Cl)c(Cl)cn2)C1
InChIInChI=1S/C25H30Cl2N4O4/c1-34-25(33)31-8-2-3-17(15-31)22(32)12-18-11-19(21(27)14-28-18)24-20(26)4-5-23(30-24)29-13-16-6-9-35-10-7-16/h4-5,11,14,16-17H,2-3,6-10,12-13,15H2,1H3,(H,29,30)/t17-/m0/s1
InChIKeyPMEDDPZJHKHLRQ-KRWDZBQOSA-N
MW521.45 g/mol
LogP4.88
Rot. Bonds7

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

methyl (3S)-3-[2-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate (PubChem CID 58284730) has the molecular formula C25H30Cl2N4O4 and a molecular weight of 521.45 g/mol. Its IUPAC name is methyl (3S)-3-[2-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-[2-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate
PubChem CID58284730
Molecular FormulaC25H30Cl2N4O4
Molecular Weight521.45 g/mol
Exact Mass520.16
IUPAC Namemethyl (3S)-3-[2-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@H](C(=O)Cc2cc(-c3nc(NCC4CCOCC4)ccc3Cl)c(Cl)cn2)C1
InChIInChI=1S/C25H30Cl2N4O4/c1-34-25(33)31-8-2-3-17(15-31)22(32)12-18-11-19(21(27)14-28-18)24-20(26)4-5-23(30-24)29-13-16-6-9-35-10-7-16/h4-5,11,14,16-17H,2-3,6-10,12-13,15H2,1H3,(H,29,30)/t17-/m0/s1
InChIKeyPMEDDPZJHKHLRQ-KRWDZBQOSA-N
XLogP4.88
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.45
LogP ≤ 54.88
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-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate?
The IUPAC name of methyl (3S)-3-[2-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate (CID 58284730) is methyl (3S)-3-[2-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl (3S)-3-[2-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate?
The canonical SMILES for methyl (3S)-3-[2-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate is COC(=O)N1CCC[C@H](C(=O)Cc2cc(-c3nc(NCC4CCOCC4)ccc3Cl)c(Cl)cn2)C1.
What is the InChIKey of methyl (3S)-3-[2-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate?
The InChIKey is PMEDDPZJHKHLRQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H30Cl2N4O4/c1-34-25(33)31-8-2-3-17(15-31)22(32)12-18-11-19(21(27)14-28-18)24-20(26)4-5-23(30-24)29-13-16-6-9-35-10-7-16/h4-5,11,14,16-17H,2-3,6-10,12-13,15H2,1H3,(H,29,30)/t17-/m0/s1.
What are the key properties of methyl (3S)-3-[2-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate?
methyl (3S)-3-[2-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate has a molecular weight of 521.45 g/mol, XLogP of 4.88, 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-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate is sourced from PubChem (CID 58284730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).