6-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamoyl]pyridine-3-carboxylic acid

C27H33N5O5 — CID 59419539

IUPAC6-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamoyl]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCN(C(=O)c1ccc(C(=O)O)cn1)C1CCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C27H33N5O5/c1-27(2,3)37-26(36)29-12-15-32(24(33)23-9-8-21(17-30-23)25(34)35)22-10-13-31(14-11-22)18-20-6-4-19(16-28)5-7-20/h4-9,17,22H,10-15,18H2,1-3H3,(H,29,36)(H,34,35)
InChIKeyLJPZLBFGBYLONO-UHFFFAOYSA-N
MW507.59 g/mol
LogP3.28
Rot. Bonds8

About 6-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamoyl]pyridine-3-carboxylic acid

6-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamoyl]pyridine-3-carboxylic acid (PubChem CID 59419539) has the molecular formula C27H33N5O5 and a molecular weight of 507.59 g/mol. Its IUPAC name is 6-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamoyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamoyl]pyridine-3-carboxylic acid
PubChem CID59419539
Molecular FormulaC27H33N5O5
Molecular Weight507.59 g/mol
Exact Mass507.25
IUPAC Name6-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamoyl]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCN(C(=O)c1ccc(C(=O)O)cn1)C1CCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C27H33N5O5/c1-27(2,3)37-26(36)29-12-15-32(24(33)23-9-8-21(17-30-23)25(34)35)22-10-13-31(14-11-22)18-20-6-4-19(16-28)5-7-20/h4-9,17,22H,10-15,18H2,1-3H3,(H,29,36)(H,34,35)
InChIKeyLJPZLBFGBYLONO-UHFFFAOYSA-N
XLogP3.28
TPSA135.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamoyl]pyridine-3-carboxylic acid with MolForge

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Related Compounds

(S)-6-(((4-(Trifluoromethyl)phenyl)(3-(trifluoromethyl)-pyridin-2-yl)methyl)carbamoyl)nicotinic Acid
CID 86687975
Methyl 6-({3-[(4-isopropylphenyl)amino]-1-piperidinyl}carbonyl)nicotinate
CID 24792970
2-[4-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid
CID 71613102
6-(tert-Butoxycarbonylamino-methyl)-nicotinic acid
CID 21835426
6-(((S)-1-(2-carboxy-1-phenylethylamino)-4-methyl-1-oxopentan-2-yl)carbamoyl)-1-cyanoindolizine-3-carboxylic acid
CID 44405933
5-[4-[(2S)-2-[(2-phenylacetyl)amino]-6-(prop-2-enoylamino)hexanoyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 145969124
6-(4-Oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)pyridine-3-carboxylic acid
CID 155525239
N-(1-(4-cyanobenzyl)piperidin-4-yl)-5-(4-isopropylpiperazine-1-carbonyl)picolinamide
CID 66710694
6-(((tert-Butoxycarbonyl)amino)methyl)-5-methylnicotinic acid
CID 178344933
6-(N-Boc-N-2-picolylaminomethyl)nicotinic Acid
CID 21973663
Methyl 6-[2-[bis[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-3-carboxylate
CID 102358979
2-{[2-(3-Fluorophenyl)-3-oxopiperazin-1-yl]methyl}nicotinic acid
CID 50957193

Frequently Asked Questions

What is the IUPAC name of 6-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamoyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamoyl]pyridine-3-carboxylic acid (CID 59419539) is 6-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamoyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamoyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamoyl]pyridine-3-carboxylic acid is CC(C)(C)OC(=O)NCCN(C(=O)c1ccc(C(=O)O)cn1)C1CCN(Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of 6-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamoyl]pyridine-3-carboxylic acid?
The InChIKey is LJPZLBFGBYLONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O5/c1-27(2,3)37-26(36)29-12-15-32(24(33)23-9-8-21(17-30-23)25(34)35)22-10-13-31(14-11-22)18-20-6-4-19(16-28)5-7-20/h4-9,17,22H,10-15,18H2,1-3H3,(H,29,36)(H,34,35).
What are the key properties of 6-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamoyl]pyridine-3-carboxylic acid?
6-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamoyl]pyridine-3-carboxylic acid has a molecular weight of 507.59 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamoyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59419539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).