methyl (3S)-3-[2-[5-chloro-4-[3-chloro-6-[[(4R)-2,2-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate

C27H34Cl2N4O4 — CID 58284554

IUPACmethyl (3S)-3-[2-[5-chloro-4-[3-chloro-6-[[(4R)-2,2-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@H](C(=O)Cc2cc(-c3nc(NC[C@@H]4CCOC(C)(C)C4)ccc3Cl)c(Cl)cn2)C1
InChIInChI=1S/C27H34Cl2N4O4/c1-27(2)13-17(8-10-37-27)14-31-24-7-6-21(28)25(32-24)20-11-19(30-15-22(20)29)12-23(34)18-5-4-9-33(16-18)26(35)36-3/h6-7,11,15,17-18H,4-5,8-10,12-14,16H2,1-3H3,(H,31,32)/t17-,18+/m1/s1
InChIKeyNCIMALUYPHZORY-MSOLQXFVSA-N
MW549.50 g/mol
LogP5.66
Rot. Bonds7

About methyl (3S)-3-[2-[5-chloro-4-[3-chloro-6-[[(4R)-2,2-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate

methyl (3S)-3-[2-[5-chloro-4-[3-chloro-6-[[(4R)-2,2-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate (PubChem CID 58284554) has the molecular formula C27H34Cl2N4O4 and a molecular weight of 549.50 g/mol. Its IUPAC name is methyl (3S)-3-[2-[5-chloro-4-[3-chloro-6-[[(4R)-2,2-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-[2-[5-chloro-4-[3-chloro-6-[[(4R)-2,2-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate
PubChem CID58284554
Molecular FormulaC27H34Cl2N4O4
Molecular Weight549.50 g/mol
Exact Mass548.20
IUPAC Namemethyl (3S)-3-[2-[5-chloro-4-[3-chloro-6-[[(4R)-2,2-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@H](C(=O)Cc2cc(-c3nc(NC[C@@H]4CCOC(C)(C)C4)ccc3Cl)c(Cl)cn2)C1
InChIInChI=1S/C27H34Cl2N4O4/c1-27(2)13-17(8-10-37-27)14-31-24-7-6-21(28)25(32-24)20-11-19(30-15-22(20)29)12-23(34)18-5-4-9-33(16-18)26(35)36-3/h6-7,11,15,17-18H,4-5,8-10,12-14,16H2,1-3H3,(H,31,32)/t17-,18+/m1/s1
InChIKeyNCIMALUYPHZORY-MSOLQXFVSA-N
XLogP5.66
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.50
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (3S)-3-[2-[5-chloro-4-[3-chloro-6-[[(4R)-2,2-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[2-[5-chloro-4-[3-chloro-6-[[(4R)-2,2-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate?
The IUPAC name of methyl (3S)-3-[2-[5-chloro-4-[3-chloro-6-[[(4R)-2,2-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate (CID 58284554) is methyl (3S)-3-[2-[5-chloro-4-[3-chloro-6-[[(4R)-2,2-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl (3S)-3-[2-[5-chloro-4-[3-chloro-6-[[(4R)-2,2-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate?
The canonical SMILES for methyl (3S)-3-[2-[5-chloro-4-[3-chloro-6-[[(4R)-2,2-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate is COC(=O)N1CCC[C@H](C(=O)Cc2cc(-c3nc(NC[C@@H]4CCOC(C)(C)C4)ccc3Cl)c(Cl)cn2)C1.
What is the InChIKey of methyl (3S)-3-[2-[5-chloro-4-[3-chloro-6-[[(4R)-2,2-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate?
The InChIKey is NCIMALUYPHZORY-MSOLQXFVSA-N. The full InChI is InChI=1S/C27H34Cl2N4O4/c1-27(2)13-17(8-10-37-27)14-31-24-7-6-21(28)25(32-24)20-11-19(30-15-22(20)29)12-23(34)18-5-4-9-33(16-18)26(35)36-3/h6-7,11,15,17-18H,4-5,8-10,12-14,16H2,1-3H3,(H,31,32)/t17-,18+/m1/s1.
What are the key properties of methyl (3S)-3-[2-[5-chloro-4-[3-chloro-6-[[(4R)-2,2-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate?
methyl (3S)-3-[2-[5-chloro-4-[3-chloro-6-[[(4R)-2,2-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate has a molecular weight of 549.50 g/mol, XLogP of 5.66, 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-[[(4R)-2,2-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]acetyl]piperidine-1-carboxylate is sourced from PubChem (CID 58284554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).