ethyl 5-chloro-6-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-3-carboxylate

C37H42ClN3O4 — CID 66906018

IUPACethyl 5-chloro-6-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCC(CN(C(=O)OC(C)(C)C)[C@H](C)c3cccc4ccccc34)C(c3ccccc3)C2)c(Cl)c1
InChIInChI=1S/C37H42ClN3O4/c1-6-44-35(42)29-21-33(38)34(39-22-29)40-20-19-28(32(24-40)27-13-8-7-9-14-27)23-41(36(43)45-37(3,4)5)25(2)30-18-12-16-26-15-10-11-17-31(26)30/h7-18,21-22,25,28,32H,6,19-20,23-24H2,1-5H3/t25-,28?,32?/m1/s1
InChIKeyADJXJMBSPKSGPO-ZUKFQNSJSA-N
MW628.21 g/mol
LogP8.67
Rot. Bonds8

About ethyl 5-chloro-6-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-3-carboxylate

ethyl 5-chloro-6-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-3-carboxylate (PubChem CID 66906018) has the molecular formula C37H42ClN3O4 and a molecular weight of 628.21 g/mol. Its IUPAC name is ethyl 5-chloro-6-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-6-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-3-carboxylate
PubChem CID66906018
Molecular FormulaC37H42ClN3O4
Molecular Weight628.21 g/mol
Exact Mass627.29
IUPAC Nameethyl 5-chloro-6-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCC(CN(C(=O)OC(C)(C)C)[C@H](C)c3cccc4ccccc34)C(c3ccccc3)C2)c(Cl)c1
InChIInChI=1S/C37H42ClN3O4/c1-6-44-35(42)29-21-33(38)34(39-22-29)40-20-19-28(32(24-40)27-13-8-7-9-14-27)23-41(36(43)45-37(3,4)5)25(2)30-18-12-16-26-15-10-11-17-31(26)30/h7-18,21-22,25,28,32H,6,19-20,23-24H2,1-5H3/t25-,28?,32?/m1/s1
InChIKeyADJXJMBSPKSGPO-ZUKFQNSJSA-N
XLogP8.67
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.21
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 5-chloro-6-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-6-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-chloro-6-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-3-carboxylate (CID 66906018) is ethyl 5-chloro-6-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-6-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-6-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cnc(N2CCC(CN(C(=O)OC(C)(C)C)[C@H](C)c3cccc4ccccc34)C(c3ccccc3)C2)c(Cl)c1.
What is the InChIKey of ethyl 5-chloro-6-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-3-carboxylate?
The InChIKey is ADJXJMBSPKSGPO-ZUKFQNSJSA-N. The full InChI is InChI=1S/C37H42ClN3O4/c1-6-44-35(42)29-21-33(38)34(39-22-29)40-20-19-28(32(24-40)27-13-8-7-9-14-27)23-41(36(43)45-37(3,4)5)25(2)30-18-12-16-26-15-10-11-17-31(26)30/h7-18,21-22,25,28,32H,6,19-20,23-24H2,1-5H3/t25-,28?,32?/m1/s1.
What are the key properties of ethyl 5-chloro-6-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-3-carboxylate?
ethyl 5-chloro-6-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-3-carboxylate has a molecular weight of 628.21 g/mol, XLogP of 8.67, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-6-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 66906018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).