4-ethoxy-N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide

C36H56N4O4 — CID 58248237

IUPAC4-ethoxy-N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide
SMILESCCOC1CCC(C(=O)N[C@@H](CCN2C3CCC2CC2(C3)CN(CC3CCOCC3)C(=O)N2C(C)C)c2ccccc2)CC1
InChIInChI=1S/C36H56N4O4/c1-4-44-32-14-10-29(11-15-32)34(41)37-33(28-8-6-5-7-9-28)16-19-39-30-12-13-31(39)23-36(22-30)25-38(35(42)40(36)26(2)3)24-27-17-20-43-21-18-27/h5-9,26-27,29-33H,4,10-25H2,1-3H3,(H,37,41)/t29?,30?,31?,32?,33-,36?/m0/s1
InChIKeyKTBIXJYKEGZTGD-FKPKVNIJSA-N
MW608.87 g/mol
LogP5.77
Rot. Bonds11

About 4-ethoxy-N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide

4-ethoxy-N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide (PubChem CID 58248237) has the molecular formula C36H56N4O4 and a molecular weight of 608.87 g/mol. Its IUPAC name is 4-ethoxy-N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-ethoxy-N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide
PubChem CID58248237
Molecular FormulaC36H56N4O4
Molecular Weight608.87 g/mol
Exact Mass608.43
IUPAC Name4-ethoxy-N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide
SMILESCCOC1CCC(C(=O)N[C@@H](CCN2C3CCC2CC2(C3)CN(CC3CCOCC3)C(=O)N2C(C)C)c2ccccc2)CC1
InChIInChI=1S/C36H56N4O4/c1-4-44-32-14-10-29(11-15-32)34(41)37-33(28-8-6-5-7-9-28)16-19-39-30-12-13-31(39)23-36(22-30)25-38(35(42)40(36)26(2)3)24-27-17-20-43-21-18-27/h5-9,26-27,29-33H,4,10-25H2,1-3H3,(H,37,41)/t29?,30?,31?,32?,33-,36?/m0/s1
InChIKeyKTBIXJYKEGZTGD-FKPKVNIJSA-N
XLogP5.77
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.87
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-ethoxy-N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide (CID 58248237) is 4-ethoxy-N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-ethoxy-N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-ethoxy-N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide is CCOC1CCC(C(=O)N[C@@H](CCN2C3CCC2CC2(C3)CN(CC3CCOCC3)C(=O)N2C(C)C)c2ccccc2)CC1.
What is the InChIKey of 4-ethoxy-N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide?
The InChIKey is KTBIXJYKEGZTGD-FKPKVNIJSA-N. The full InChI is InChI=1S/C36H56N4O4/c1-4-44-32-14-10-29(11-15-32)34(41)37-33(28-8-6-5-7-9-28)16-19-39-30-12-13-31(39)23-36(22-30)25-38(35(42)40(36)26(2)3)24-27-17-20-43-21-18-27/h5-9,26-27,29-33H,4,10-25H2,1-3H3,(H,37,41)/t29?,30?,31?,32?,33-,36?/m0/s1.
What are the key properties of 4-ethoxy-N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide?
4-ethoxy-N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide has a molecular weight of 608.87 g/mol, XLogP of 5.77, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[(1S)-3-[1'-(oxan-4-ylmethyl)-2'-oxo-3'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 58248237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).