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

C25H31Cl2N5O4 — CID 67222785

IUPACmethyl (3S)-3-[[5-chloro-4-[3-chloro-6-[[(1S)-1-(oxan-4-yl)ethyl]amino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@H](C(=O)Nc2cc(-c3nc(N[C@@H](C)C4CCOCC4)ccc3Cl)c(Cl)cn2)C1
InChIInChI=1S/C25H31Cl2N5O4/c1-15(16-7-10-36-11-8-16)29-21-6-5-19(26)23(30-21)18-12-22(28-13-20(18)27)31-24(33)17-4-3-9-32(14-17)25(34)35-2/h5-6,12-13,15-17H,3-4,7-11,14H2,1-2H3,(H,29,30)(H,28,31,33)/t15-,17-/m0/s1
InChIKeyJRTKKKZCRLRCGO-RDJZCZTQSA-N
MW536.46 g/mol
LogP5.09
Rot. Bonds6

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

methyl (3S)-3-[[5-chloro-4-[3-chloro-6-[[(1S)-1-(oxan-4-yl)ethyl]amino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 67222785) has the molecular formula C25H31Cl2N5O4 and a molecular weight of 536.46 g/mol. Its IUPAC name is methyl (3S)-3-[[5-chloro-4-[3-chloro-6-[[(1S)-1-(oxan-4-yl)ethyl]amino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-[[5-chloro-4-[3-chloro-6-[[(1S)-1-(oxan-4-yl)ethyl]amino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
PubChem CID67222785
Molecular FormulaC25H31Cl2N5O4
Molecular Weight536.46 g/mol
Exact Mass535.18
IUPAC Namemethyl (3S)-3-[[5-chloro-4-[3-chloro-6-[[(1S)-1-(oxan-4-yl)ethyl]amino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@H](C(=O)Nc2cc(-c3nc(N[C@@H](C)C4CCOCC4)ccc3Cl)c(Cl)cn2)C1
InChIInChI=1S/C25H31Cl2N5O4/c1-15(16-7-10-36-11-8-16)29-21-6-5-19(26)23(30-21)18-12-22(28-13-20(18)27)31-24(33)17-4-3-9-32(14-17)25(34)35-2/h5-6,12-13,15-17H,3-4,7-11,14H2,1-2H3,(H,29,30)(H,28,31,33)/t15-,17-/m0/s1
InChIKeyJRTKKKZCRLRCGO-RDJZCZTQSA-N
XLogP5.09
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.46
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (3S)-3-[[5-chloro-4-[3-chloro-6-[[(1S)-1-(oxan-4-yl)ethyl]amino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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
methyl 3-[[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 77401600
methyl 3-[[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 67980053
N-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1-(2-methoxyacetyl)piperidine-3-carboxamide
CID 67033659
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
1-[2-amino-2-(oxan-4-yl)acetyl]-N-(5-chloro-2-pyridinyl)piperidine-3-carboxamide
CID 120798562
N-[5-chloro-4-[6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]-1-propan-2-ylsulfonylpiperidine-3-carboxamide
CID 67033474
tert-butyl (3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 67043985
tert-butyl 3-[[5-chloro-4-(2-ethyl-3-fluorophenyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 123166458
N-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 77401595
6-(2-amino-4-pyridinyl)-5-chloro-N-[(1S)-1-(oxan-4-yl)ethyl]pyridin-2-amine
CID 67043538
2-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-[(3S)-1-methylsulfonylpiperidin-3-yl]ethanone
CID 58284751

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[5-chloro-4-[3-chloro-6-[[(1S)-1-(oxan-4-yl)ethyl]amino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of 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) is methyl (3S)-3-[[5-chloro-4-[3-chloro-6-[[(1S)-1-(oxan-4-yl)ethyl]amino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl (3S)-3-[[5-chloro-4-[3-chloro-6-[[(1S)-1-(oxan-4-yl)ethyl]amino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for methyl (3S)-3-[[5-chloro-4-[3-chloro-6-[[(1S)-1-(oxan-4-yl)ethyl]amino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate is COC(=O)N1CCC[C@H](C(=O)Nc2cc(-c3nc(N[C@@H](C)C4CCOCC4)ccc3Cl)c(Cl)cn2)C1.
What is the InChIKey of methyl (3S)-3-[[5-chloro-4-[3-chloro-6-[[(1S)-1-(oxan-4-yl)ethyl]amino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is JRTKKKZCRLRCGO-RDJZCZTQSA-N. The full InChI is InChI=1S/C25H31Cl2N5O4/c1-15(16-7-10-36-11-8-16)29-21-6-5-19(26)23(30-21)18-12-22(28-13-20(18)27)31-24(33)17-4-3-9-32(14-17)25(34)35-2/h5-6,12-13,15-17H,3-4,7-11,14H2,1-2H3,(H,29,30)(H,28,31,33)/t15-,17-/m0/s1.
What are the key properties of methyl (3S)-3-[[5-chloro-4-[3-chloro-6-[[(1S)-1-(oxan-4-yl)ethyl]amino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate?
methyl (3S)-3-[[5-chloro-4-[3-chloro-6-[[(1S)-1-(oxan-4-yl)ethyl]amino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 536.46 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[[5-chloro-4-[3-chloro-6-[[(1S)-1-(oxan-4-yl)ethyl]amino]-2-pyridinyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 67222785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).