(6S)-4-benzyl-10-[3-(imidazol-1-ylmethyl)benzoyl]-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one

C27H30N4O3 — CID 129454495

IUPAC(6S)-4-benzyl-10-[3-(imidazol-1-ylmethyl)benzoyl]-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
SMILESO=C1CO[C@]2(CCCN(C(=O)c3cccc(Cn4ccnc4)c3)CC2)CN1Cc1ccccc1
InChIInChI=1S/C27H30N4O3/c32-25-19-34-27(20-31(25)18-22-6-2-1-3-7-22)10-5-13-30(14-11-27)26(33)24-9-4-8-23(16-24)17-29-15-12-28-21-29/h1-4,6-9,12,15-16,21H,5,10-11,13-14,17-20H2/t27-/m0/s1
InChIKeyDZKICIKZLHVFAN-MHZLTWQESA-N
MW458.56 g/mol
LogP3.36
Rot. Bonds5

About (6S)-4-benzyl-10-[3-(imidazol-1-ylmethyl)benzoyl]-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one

(6S)-4-benzyl-10-[3-(imidazol-1-ylmethyl)benzoyl]-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one (PubChem CID 129454495) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is (6S)-4-benzyl-10-[3-(imidazol-1-ylmethyl)benzoyl]-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one.

Molecular Properties

Compound Name(6S)-4-benzyl-10-[3-(imidazol-1-ylmethyl)benzoyl]-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
PubChem CID129454495
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name(6S)-4-benzyl-10-[3-(imidazol-1-ylmethyl)benzoyl]-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
SMILESO=C1CO[C@]2(CCCN(C(=O)c3cccc(Cn4ccnc4)c3)CC2)CN1Cc1ccccc1
InChIInChI=1S/C27H30N4O3/c32-25-19-34-27(20-31(25)18-22-6-2-1-3-7-22)10-5-13-30(14-11-27)26(33)24-9-4-8-23(16-24)17-29-15-12-28-21-29/h1-4,6-9,12,15-16,21H,5,10-11,13-14,17-20H2/t27-/m0/s1
InChIKeyDZKICIKZLHVFAN-MHZLTWQESA-N
XLogP3.36
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-4-benzyl-10-[3-(imidazol-1-ylmethyl)benzoyl]-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one?
The IUPAC name of (6S)-4-benzyl-10-[3-(imidazol-1-ylmethyl)benzoyl]-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one (CID 129454495) is (6S)-4-benzyl-10-[3-(imidazol-1-ylmethyl)benzoyl]-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one.
What is the SMILES notation for (6S)-4-benzyl-10-[3-(imidazol-1-ylmethyl)benzoyl]-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one?
The canonical SMILES for (6S)-4-benzyl-10-[3-(imidazol-1-ylmethyl)benzoyl]-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one is O=C1CO[C@]2(CCCN(C(=O)c3cccc(Cn4ccnc4)c3)CC2)CN1Cc1ccccc1.
What is the InChIKey of (6S)-4-benzyl-10-[3-(imidazol-1-ylmethyl)benzoyl]-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one?
The InChIKey is DZKICIKZLHVFAN-MHZLTWQESA-N. The full InChI is InChI=1S/C27H30N4O3/c32-25-19-34-27(20-31(25)18-22-6-2-1-3-7-22)10-5-13-30(14-11-27)26(33)24-9-4-8-23(16-24)17-29-15-12-28-21-29/h1-4,6-9,12,15-16,21H,5,10-11,13-14,17-20H2/t27-/m0/s1.
What are the key properties of (6S)-4-benzyl-10-[3-(imidazol-1-ylmethyl)benzoyl]-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one?
(6S)-4-benzyl-10-[3-(imidazol-1-ylmethyl)benzoyl]-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one has a molecular weight of 458.56 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-benzyl-10-[3-(imidazol-1-ylmethyl)benzoyl]-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one is sourced from PubChem (CID 129454495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).