methyl 2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]-4-prop-1-en-2-ylpyridine-3-carboxylate

C25H28N6O3 — CID 118192303

IUPACmethyl 2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]-4-prop-1-en-2-ylpyridine-3-carboxylate
SMILESC=C(C)c1ccnc(N[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)c1C(=O)OC
InChIInChI=1S/C25H28N6O3/c1-16(2)19-11-12-26-23(22(19)25(33)34-4)29-18-10-9-17(3)30(15-18)24(32)20-7-5-6-8-21(20)31-27-13-14-28-31/h5-8,11-14,17-18H,1,9-10,15H2,2-4H3,(H,26,29)/t17-,18-/m1/s1
InChIKeyZLSHKSFDXSYUPW-QZTJIDSGSA-N
MW460.54 g/mol
LogP3.59
Rot. Bonds6

About methyl 2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]-4-prop-1-en-2-ylpyridine-3-carboxylate

methyl 2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]-4-prop-1-en-2-ylpyridine-3-carboxylate (PubChem CID 118192303) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is methyl 2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]-4-prop-1-en-2-ylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]-4-prop-1-en-2-ylpyridine-3-carboxylate
PubChem CID118192303
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC Namemethyl 2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]-4-prop-1-en-2-ylpyridine-3-carboxylate
SMILESC=C(C)c1ccnc(N[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)c1C(=O)OC
InChIInChI=1S/C25H28N6O3/c1-16(2)19-11-12-26-23(22(19)25(33)34-4)29-18-10-9-17(3)30(15-18)24(32)20-7-5-6-8-21(20)31-27-13-14-28-31/h5-8,11-14,17-18H,1,9-10,15H2,2-4H3,(H,26,29)/t17-,18-/m1/s1
InChIKeyZLSHKSFDXSYUPW-QZTJIDSGSA-N
XLogP3.59
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]-4-prop-1-en-2-ylpyridine-3-carboxylate?
The IUPAC name of methyl 2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]-4-prop-1-en-2-ylpyridine-3-carboxylate (CID 118192303) is methyl 2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]-4-prop-1-en-2-ylpyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]-4-prop-1-en-2-ylpyridine-3-carboxylate?
The canonical SMILES for methyl 2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]-4-prop-1-en-2-ylpyridine-3-carboxylate is C=C(C)c1ccnc(N[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)c1C(=O)OC.
What is the InChIKey of methyl 2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]-4-prop-1-en-2-ylpyridine-3-carboxylate?
The InChIKey is ZLSHKSFDXSYUPW-QZTJIDSGSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-16(2)19-11-12-26-23(22(19)25(33)34-4)29-18-10-9-17(3)30(15-18)24(32)20-7-5-6-8-21(20)31-27-13-14-28-31/h5-8,11-14,17-18H,1,9-10,15H2,2-4H3,(H,26,29)/t17-,18-/m1/s1.
What are the key properties of methyl 2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]-4-prop-1-en-2-ylpyridine-3-carboxylate?
methyl 2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]-4-prop-1-en-2-ylpyridine-3-carboxylate has a molecular weight of 460.54 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]-4-prop-1-en-2-ylpyridine-3-carboxylate is sourced from PubChem (CID 118192303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).