methyl 3-[[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate

C25H30Cl2N4O4 — CID 77401600

IUPACmethyl 3-[[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCCC(C(=O)Nc2cc(-c3cc(NCC4CCOCC4)ccc3Cl)c(Cl)cn2)C1
InChIInChI=1S/C25H30Cl2N4O4/c1-34-25(33)31-8-2-3-17(15-31)24(32)30-23-12-20(22(27)14-29-23)19-11-18(4-5-21(19)26)28-13-16-6-9-35-10-7-16/h4-5,11-12,14,16-17,28H,2-3,6-10,13,15H2,1H3,(H,29,30,32)
InChIKeyBCQPADQMWHKUFE-UHFFFAOYSA-N
MW521.45 g/mol
LogP5.31
Rot. Bonds6

About methyl 3-[[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate

methyl 3-[[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 77401600) has the molecular formula C25H30Cl2N4O4 and a molecular weight of 521.45 g/mol. Its IUPAC name is methyl 3-[[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
PubChem CID77401600
Molecular FormulaC25H30Cl2N4O4
Molecular Weight521.45 g/mol
Exact Mass520.16
IUPAC Namemethyl 3-[[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCCC(C(=O)Nc2cc(-c3cc(NCC4CCOCC4)ccc3Cl)c(Cl)cn2)C1
InChIInChI=1S/C25H30Cl2N4O4/c1-34-25(33)31-8-2-3-17(15-31)24(32)30-23-12-20(22(27)14-29-23)19-11-18(4-5-21(19)26)28-13-16-6-9-35-10-7-16/h4-5,11-12,14,16-17,28H,2-3,6-10,13,15H2,1H3,(H,29,30,32)
InChIKeyBCQPADQMWHKUFE-UHFFFAOYSA-N
XLogP5.31
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.45
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 67980053
methyl (3S)-3-[[5-chloro-4-[3-chloro-6-[(2,2-dimethyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 67043652
N-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1-(2-methoxyacetyl)piperidine-3-carboxamide
CID 67033659
methyl (3S)-3-[[5-chloro-4-[3-chloro-6-[[(1S)-1-(oxan-4-yl)ethyl]amino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 67222785
N-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 77401595
tert-butyl 3-[[5-chloro-4-[3-[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-ylmethyl)amino]phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 67033613
tert-butyl 3-[[5-chloro-4-(2-ethyl-3-fluorophenyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 123166458
tert-butyl (3R)-3-[2-[5-chloro-4-[5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate
CID 58284682
N-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1-propan-2-ylsulfonylpiperidine-3-carboxamide
CID 67033474
N-[5-chloro-4-[2-chloro-5-[(2,2-dimethyloxan-4-yl)methylamino]phenyl]-2-pyridinyl]morpholine-2-carboxamide
CID 77401597
N-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-2-(1-propan-2-ylsulfonylpiperidin-3-yl)acetamide
CID 123737371
5-chloro-4-[2-fluoro-5-(oxan-4-ylmethylamino)phenyl]pyridine-2-carboxamide
CID 67969231

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of methyl 3-[[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate (CID 77401600) is methyl 3-[[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 3-[[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for methyl 3-[[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate is COC(=O)N1CCCC(C(=O)Nc2cc(-c3cc(NCC4CCOCC4)ccc3Cl)c(Cl)cn2)C1.
What is the InChIKey of methyl 3-[[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is BCQPADQMWHKUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N4O4/c1-34-25(33)31-8-2-3-17(15-31)24(32)30-23-12-20(22(27)14-29-23)19-11-18(4-5-21(19)26)28-13-16-6-9-35-10-7-16/h4-5,11-12,14,16-17,28H,2-3,6-10,13,15H2,1H3,(H,29,30,32).
What are the key properties of methyl 3-[[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate?
methyl 3-[[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 521.45 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 77401600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).