6-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-2-carboxylic acid

C35H39N3O4 — CID 66905933

IUPAC6-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-2-carboxylic acid
SMILESC[C@H](c1cccc2ccccc12)N(CC1CCN(c2cccc(C(=O)O)n2)CC1c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C35H39N3O4/c1-24(28-17-10-15-25-14-8-9-16-29(25)28)38(34(41)42-35(2,3)4)22-27-20-21-37(23-30(27)26-12-6-5-7-13-26)32-19-11-18-31(36-32)33(39)40/h5-19,24,27,30H,20-23H2,1-4H3,(H,39,40)/t24-,27?,30?/m1/s1
InChIKeyAQPAIYCPGKJAOF-YIOUDBMRSA-N
MW565.71 g/mol
LogP7.54
Rot. Bonds7

About 6-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-2-carboxylic acid

6-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-2-carboxylic acid (PubChem CID 66905933) has the molecular formula C35H39N3O4 and a molecular weight of 565.71 g/mol. Its IUPAC name is 6-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-2-carboxylic acid
PubChem CID66905933
Molecular FormulaC35H39N3O4
Molecular Weight565.71 g/mol
Exact Mass565.29
IUPAC Name6-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-2-carboxylic acid
SMILESC[C@H](c1cccc2ccccc12)N(CC1CCN(c2cccc(C(=O)O)n2)CC1c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C35H39N3O4/c1-24(28-17-10-15-25-14-8-9-16-29(25)28)38(34(41)42-35(2,3)4)22-27-20-21-37(23-30(27)26-12-6-5-7-13-26)32-19-11-18-31(36-32)33(39)40/h5-19,24,27,30H,20-23H2,1-4H3,(H,39,40)/t24-,27?,30?/m1/s1
InChIKeyAQPAIYCPGKJAOF-YIOUDBMRSA-N
XLogP7.54
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.71
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-2-carboxylic acid (CID 66905933) is 6-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-2-carboxylic acid is C[C@H](c1cccc2ccccc12)N(CC1CCN(c2cccc(C(=O)O)n2)CC1c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of 6-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-2-carboxylic acid?
The InChIKey is AQPAIYCPGKJAOF-YIOUDBMRSA-N. The full InChI is InChI=1S/C35H39N3O4/c1-24(28-17-10-15-25-14-8-9-16-29(25)28)38(34(41)42-35(2,3)4)22-27-20-21-37(23-30(27)26-12-6-5-7-13-26)32-19-11-18-31(36-32)33(39)40/h5-19,24,27,30H,20-23H2,1-4H3,(H,39,40)/t24-,27?,30?/m1/s1.
What are the key properties of 6-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-2-carboxylic acid?
6-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-2-carboxylic acid has a molecular weight of 565.71 g/mol, XLogP of 7.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 66905933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).