ethyl N-[(2S)-1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

C29H37N3O6 — CID 74227220

IUPACethyl N-[(2S)-1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC2(CCN(C(=O)c3cc(OC)ccc3OC)CC2)C1
InChIInChI=1S/C29H37N3O6/c1-4-38-28(35)30-24(18-21-8-6-5-7-9-21)27(34)32-17-14-29(20-32)12-15-31(16-13-29)26(33)23-19-22(36-2)10-11-25(23)37-3/h5-11,19,24H,4,12-18,20H2,1-3H3,(H,30,35)/t24-/m0/s1
InChIKeyLHQRSBFACJRNMK-DEOSSOPVSA-N
MW523.63 g/mol
LogP3.52
Rot. Bonds8

About ethyl N-[(2S)-1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

ethyl N-[(2S)-1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 74227220) has the molecular formula C29H37N3O6 and a molecular weight of 523.63 g/mol. Its IUPAC name is ethyl N-[(2S)-1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(2S)-1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID74227220
Molecular FormulaC29H37N3O6
Molecular Weight523.63 g/mol
Exact Mass523.27
IUPAC Nameethyl N-[(2S)-1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC2(CCN(C(=O)c3cc(OC)ccc3OC)CC2)C1
InChIInChI=1S/C29H37N3O6/c1-4-38-28(35)30-24(18-21-8-6-5-7-9-21)27(34)32-17-14-29(20-32)12-15-31(16-13-29)26(33)23-19-22(36-2)10-11-25(23)37-3/h5-11,19,24H,4,12-18,20H2,1-3H3,(H,30,35)/t24-/m0/s1
InChIKeyLHQRSBFACJRNMK-DEOSSOPVSA-N
XLogP3.52
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.63
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2S)-1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of ethyl N-[(2S)-1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 74227220) is ethyl N-[(2S)-1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[(2S)-1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for ethyl N-[(2S)-1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC2(CCN(C(=O)c3cc(OC)ccc3OC)CC2)C1.
What is the InChIKey of ethyl N-[(2S)-1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is LHQRSBFACJRNMK-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H37N3O6/c1-4-38-28(35)30-24(18-21-8-6-5-7-9-21)27(34)32-17-14-29(20-32)12-15-31(16-13-29)26(33)23-19-22(36-2)10-11-25(23)37-3/h5-11,19,24H,4,12-18,20H2,1-3H3,(H,30,35)/t24-/m0/s1.
What are the key properties of ethyl N-[(2S)-1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
ethyl N-[(2S)-1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 523.63 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(2S)-1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 74227220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).