methyl 4-[[4-[(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylamino)methyl]piperidin-1-yl]methyl]benzoate

C27H34N2O2 — CID 122463376

IUPACmethyl 4-[[4-[(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylamino)methyl]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC(CNC3CC34CCCc3ccccc34)CC2)cc1
InChIInChI=1S/C27H34N2O2/c1-31-26(30)23-10-8-21(9-11-23)19-29-15-12-20(13-16-29)18-28-25-17-27(25)14-4-6-22-5-2-3-7-24(22)27/h2-3,5,7-11,20,25,28H,4,6,12-19H2,1H3
InChIKeyPIAWUDAHTYGVCH-UHFFFAOYSA-N
MW418.58 g/mol
LogP4.32
Rot. Bonds6

About methyl 4-[[4-[(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylamino)methyl]piperidin-1-yl]methyl]benzoate

methyl 4-[[4-[(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylamino)methyl]piperidin-1-yl]methyl]benzoate (PubChem CID 122463376) has the molecular formula C27H34N2O2 and a molecular weight of 418.58 g/mol. Its IUPAC name is methyl 4-[[4-[(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylamino)methyl]piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylamino)methyl]piperidin-1-yl]methyl]benzoate
PubChem CID122463376
Molecular FormulaC27H34N2O2
Molecular Weight418.58 g/mol
Exact Mass418.26
IUPAC Namemethyl 4-[[4-[(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylamino)methyl]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC(CNC3CC34CCCc3ccccc34)CC2)cc1
InChIInChI=1S/C27H34N2O2/c1-31-26(30)23-10-8-21(9-11-23)19-29-15-12-20(13-16-29)18-28-25-17-27(25)14-4-6-22-5-2-3-7-24(22)27/h2-3,5,7-11,20,25,28H,4,6,12-19H2,1H3
InChIKeyPIAWUDAHTYGVCH-UHFFFAOYSA-N
XLogP4.32
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylamino)methyl]piperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylamino)methyl]piperidin-1-yl]methyl]benzoate (CID 122463376) is methyl 4-[[4-[(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylamino)methyl]piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylamino)methyl]piperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylamino)methyl]piperidin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCC(CNC3CC34CCCc3ccccc34)CC2)cc1.
What is the InChIKey of methyl 4-[[4-[(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylamino)methyl]piperidin-1-yl]methyl]benzoate?
The InChIKey is PIAWUDAHTYGVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O2/c1-31-26(30)23-10-8-21(9-11-23)19-29-15-12-20(13-16-29)18-28-25-17-27(25)14-4-6-22-5-2-3-7-24(22)27/h2-3,5,7-11,20,25,28H,4,6,12-19H2,1H3.
What are the key properties of methyl 4-[[4-[(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylamino)methyl]piperidin-1-yl]methyl]benzoate?
methyl 4-[[4-[(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylamino)methyl]piperidin-1-yl]methyl]benzoate has a molecular weight of 418.58 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylamino)methyl]piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 122463376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).