(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

C31H39N5O3 — CID 133066852

IUPAC(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
SMILESCc1nccn1-c1ccc(CN2CCC3(CCCCNC(=O)c4ccccc4OC[C@@H](C)NC3=O)CC2)cc1
InChIInChI=1S/C31H39N5O3/c1-23-22-39-28-8-4-3-7-27(28)29(37)33-16-6-5-13-31(30(38)34-23)14-18-35(19-15-31)21-25-9-11-26(12-10-25)36-20-17-32-24(36)2/h3-4,7-12,17,20,23H,5-6,13-16,18-19,21-22H2,1-2H3,(H,33,37)(H,34,38)/t23-/m1/s1
InChIKeyWLOIOIOBXKBZQX-HSZRJFAPSA-N
MW529.69 g/mol
LogP4.26
Rot. Bonds3

About (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

(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 (PubChem CID 133066852) has the molecular formula C31H39N5O3 and a molecular weight of 529.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133066852
Molecular FormulaC31H39N5O3
Molecular Weight529.69 g/mol
Exact Mass529.31
IUPAC Name(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
SMILESCc1nccn1-c1ccc(CN2CCC3(CCCCNC(=O)c4ccccc4OC[C@@H](C)NC3=O)CC2)cc1
InChIInChI=1S/C31H39N5O3/c1-23-22-39-28-8-4-3-7-27(28)29(37)33-16-6-5-13-31(30(38)34-23)14-18-35(19-15-31)21-25-9-11-26(12-10-25)36-20-17-32-24(36)2/h3-4,7-12,17,20,23H,5-6,13-16,18-19,21-22H2,1-2H3,(H,33,37)(H,34,38)/t23-/m1/s1
InChIKeyWLOIOIOBXKBZQX-HSZRJFAPSA-N
XLogP4.26
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.69
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(4R)-4-methyl-1'-[(4-pyrimidin-2-yloxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133067851
(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
(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
(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
1'-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
CID 110075086
(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'-(2-methoxy-5-piperidin-1-ylbenzoyl)-4-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
CID 110062793

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nccn1-c1ccc(CN2CCC3(CCCCNC(=O)c4ccccc4OC[C@@H](C)NC3=O)CC2)cc1.
What is the InChIKey of (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?
The InChIKey is WLOIOIOBXKBZQX-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H39N5O3/c1-23-22-39-28-8-4-3-7-27(28)29(37)33-16-6-5-13-31(30(38)34-23)14-18-35(19-15-31)21-25-9-11-26(12-10-25)36-20-17-32-24(36)2/h3-4,7-12,17,20,23H,5-6,13-16,18-19,21-22H2,1-2H3,(H,33,37)(H,34,38)/t23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 529.69 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133066852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).