methyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoate

C38H42N2O5 — CID 66906020

IUPACmethyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCC(CN(C(=O)OC(C)(C)C)[C@H](C)c3cccc4ccccc34)C(c3ccccc3)C2)cc1
InChIInChI=1S/C38H42N2O5/c1-26(32-17-11-15-27-14-9-10-16-33(27)32)40(37(43)45-38(2,3)4)24-31-22-23-39(25-34(31)28-12-7-6-8-13-28)35(41)29-18-20-30(21-19-29)36(42)44-5/h6-21,26,31,34H,22-25H2,1-5H3/t26-,31?,34?/m1/s1
InChIKeyQTCPQWPZRHAJKK-BADBTOHASA-N
MW606.76 g/mol
LogP7.87
Rot. Bonds7

About methyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoate

methyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoate (PubChem CID 66906020) has the molecular formula C38H42N2O5 and a molecular weight of 606.76 g/mol. Its IUPAC name is methyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoate
PubChem CID66906020
Molecular FormulaC38H42N2O5
Molecular Weight606.76 g/mol
Exact Mass606.31
IUPAC Namemethyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCC(CN(C(=O)OC(C)(C)C)[C@H](C)c3cccc4ccccc34)C(c3ccccc3)C2)cc1
InChIInChI=1S/C38H42N2O5/c1-26(32-17-11-15-27-14-9-10-16-33(27)32)40(37(43)45-38(2,3)4)24-31-22-23-39(25-34(31)28-12-7-6-8-13-28)35(41)29-18-20-30(21-19-29)36(42)44-5/h6-21,26,31,34H,22-25H2,1-5H3/t26-,31?,34?/m1/s1
InChIKeyQTCPQWPZRHAJKK-BADBTOHASA-N
XLogP7.87
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.76
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoate?
The IUPAC name of methyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoate (CID 66906020) is methyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoate?
The canonical SMILES for methyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoate is COC(=O)c1ccc(C(=O)N2CCC(CN(C(=O)OC(C)(C)C)[C@H](C)c3cccc4ccccc34)C(c3ccccc3)C2)cc1.
What is the InChIKey of methyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoate?
The InChIKey is QTCPQWPZRHAJKK-BADBTOHASA-N. The full InChI is InChI=1S/C38H42N2O5/c1-26(32-17-11-15-27-14-9-10-16-33(27)32)40(37(43)45-38(2,3)4)24-31-22-23-39(25-34(31)28-12-7-6-8-13-28)35(41)29-18-20-30(21-19-29)36(42)44-5/h6-21,26,31,34H,22-25H2,1-5H3/t26-,31?,34?/m1/s1.
What are the key properties of methyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoate?
methyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoate has a molecular weight of 606.76 g/mol, XLogP of 7.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoate is sourced from PubChem (CID 66906020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).