(4R)-1'-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione

C27H39N5O3 — CID 133067984

IUPAC(4R)-1'-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
SMILESCCc1nc(CN2CCC3(CCCCNC(=O)c4ccccc4OC[C@@H](C)NC3=O)CC2)c(C)[nH]1
InChIInChI=1S/C27H39N5O3/c1-4-24-30-20(3)22(31-24)17-32-15-12-27(13-16-32)11-7-8-14-28-25(33)21-9-5-6-10-23(21)35-18-19(2)29-26(27)34/h5-6,9-10,19H,4,7-8,11-18H2,1-3H3,(H,28,33)(H,29,34)(H,30,31)/t19-/m1/s1
InChIKeyAWJGPECQWBATBL-LJQANCHMSA-N
MW481.64 g/mol
LogP3.36
Rot. Bonds3

About (4R)-1'-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione

(4R)-1'-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione (PubChem CID 133067984) has the molecular formula C27H39N5O3 and a molecular weight of 481.64 g/mol. Its IUPAC name is (4R)-1'-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione.

Molecular Properties

Compound Name(4R)-1'-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
PubChem CID133067984
Molecular FormulaC27H39N5O3
Molecular Weight481.64 g/mol
Exact Mass481.31
IUPAC Name(4R)-1'-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
SMILESCCc1nc(CN2CCC3(CCCCNC(=O)c4ccccc4OC[C@@H](C)NC3=O)CC2)c(C)[nH]1
InChIInChI=1S/C27H39N5O3/c1-4-24-30-20(3)22(31-24)17-32-15-12-27(13-16-32)11-7-8-14-28-25(33)21-9-5-6-10-23(21)35-18-19(2)29-26(27)34/h5-6,9-10,19H,4,7-8,11-18H2,1-3H3,(H,28,33)(H,29,34)(H,30,31)/t19-/m1/s1
InChIKeyAWJGPECQWBATBL-LJQANCHMSA-N
XLogP3.36
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (4R)-1'-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione with MolForge

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Related Compounds

(4S)-1'-(2-ethylbutyl)-4-methylspiro[2-oxa-5,13-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,4'-piperidine]-6,14-dione
CID 110073796
(4R)-4-methyl-1'-[[4-(2-methylimidazol-1-yl)phenyl]methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
CID 133066852
(4S)-4-methyl-1'-propan-2-ylspiro[2-oxa-5,13-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,4'-piperidine]-6,14-dione
CID 110073789
(4S)-1'-[(2-butyl-1H-imidazol-5-yl)methyl]-4-propan-2-ylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
CID 133066408
(4S)-1'-(cyclohexylmethyl)-4-propan-2-ylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
CID 133073833
(4R)-4-methyl-1'-(4-methyl-3-oxoquinoxaline-2-carbonyl)spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
CID 133066821
(4S)-1'-[(1-methylindol-2-yl)methyl]-4-propan-2-ylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
CID 110075171
(4R)-4-methyl-1'-(4-methyl-3-pyrazol-1-ylbenzoyl)spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
CID 133069916
(4R)-4-methyl-1'-(1-propylbenzimidazole-5-carbonyl)spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
CID 133070601
1'-[(2-fluorophenyl)methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
CID 133073290
(4R)-1'-[(2R)-2-amino-3-(3-fluorophenyl)propanoyl]-4-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
CID 110064732
(4R)-1'-(cyclopropylmethyl)-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110065674

Frequently Asked Questions

What is the IUPAC name of (4R)-1'-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione?
The IUPAC name of (4R)-1'-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione (CID 133067984) is (4R)-1'-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione.
What is the SMILES notation for (4R)-1'-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione?
The canonical SMILES for (4R)-1'-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione is CCc1nc(CN2CCC3(CCCCNC(=O)c4ccccc4OC[C@@H](C)NC3=O)CC2)c(C)[nH]1.
What is the InChIKey of (4R)-1'-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione?
The InChIKey is AWJGPECQWBATBL-LJQANCHMSA-N. The full InChI is InChI=1S/C27H39N5O3/c1-4-24-30-20(3)22(31-24)17-32-15-12-27(13-16-32)11-7-8-14-28-25(33)21-9-5-6-10-23(21)35-18-19(2)29-26(27)34/h5-6,9-10,19H,4,7-8,11-18H2,1-3H3,(H,28,33)(H,29,34)(H,30,31)/t19-/m1/s1.
What are the key properties of (4R)-1'-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione?
(4R)-1'-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione has a molecular weight of 481.64 g/mol, XLogP of 3.36, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1'-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione is sourced from PubChem (CID 133067984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).