(7S)-7-methyl-1'-[(1-methylimidazol-4-yl)methyl]spiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione

C26H37N5O3 — CID 110064780

IUPAC(7S)-7-methyl-1'-[(1-methylimidazol-4-yl)methyl]spiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione
SMILESC[C@@H]1NC(=O)C2(CCCCc3ccccc3OCCNC1=O)CCN(Cc1cn(C)cn1)CC2
InChIInChI=1S/C26H37N5O3/c1-20-24(32)27-13-16-34-23-9-4-3-7-21(23)8-5-6-10-26(25(33)29-20)11-14-31(15-12-26)18-22-17-30(2)19-28-22/h3-4,7,9,17,19-20H,5-6,8,10-16,18H2,1-2H3,(H,27,32)(H,29,33)/t20-/m0/s1
InChIKeyRFNBMGFYSPBPDZ-FQEVSTJZSA-N
MW467.61 g/mol
LogP2.43
Rot. Bonds2

About (7S)-7-methyl-1'-[(1-methylimidazol-4-yl)methyl]spiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione

(7S)-7-methyl-1'-[(1-methylimidazol-4-yl)methyl]spiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione (PubChem CID 110064780) has the molecular formula C26H37N5O3 and a molecular weight of 467.61 g/mol. Its IUPAC name is (7S)-7-methyl-1'-[(1-methylimidazol-4-yl)methyl]spiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione.

Molecular Properties

Compound Name(7S)-7-methyl-1'-[(1-methylimidazol-4-yl)methyl]spiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione
PubChem CID110064780
Molecular FormulaC26H37N5O3
Molecular Weight467.61 g/mol
Exact Mass467.29
IUPAC Name(7S)-7-methyl-1'-[(1-methylimidazol-4-yl)methyl]spiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione
SMILESC[C@@H]1NC(=O)C2(CCCCc3ccccc3OCCNC1=O)CCN(Cc1cn(C)cn1)CC2
InChIInChI=1S/C26H37N5O3/c1-20-24(32)27-13-16-34-23-9-4-3-7-21(23)8-5-6-10-26(25(33)29-20)11-14-31(15-12-26)18-22-17-30(2)19-28-22/h3-4,7,9,17,19-20H,5-6,8,10-16,18H2,1-2H3,(H,27,32)(H,29,33)/t20-/m0/s1
InChIKeyRFNBMGFYSPBPDZ-FQEVSTJZSA-N
XLogP2.43
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (7S)-7-methyl-1'-[(1-methylimidazol-4-yl)methyl]spiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-methyl-1'-[(1-methylimidazol-4-yl)methyl]spiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione?
The IUPAC name of (7S)-7-methyl-1'-[(1-methylimidazol-4-yl)methyl]spiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione (CID 110064780) is (7S)-7-methyl-1'-[(1-methylimidazol-4-yl)methyl]spiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione.
What is the SMILES notation for (7S)-7-methyl-1'-[(1-methylimidazol-4-yl)methyl]spiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione?
The canonical SMILES for (7S)-7-methyl-1'-[(1-methylimidazol-4-yl)methyl]spiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione is C[C@@H]1NC(=O)C2(CCCCc3ccccc3OCCNC1=O)CCN(Cc1cn(C)cn1)CC2.
What is the InChIKey of (7S)-7-methyl-1'-[(1-methylimidazol-4-yl)methyl]spiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione?
The InChIKey is RFNBMGFYSPBPDZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H37N5O3/c1-20-24(32)27-13-16-34-23-9-4-3-7-21(23)8-5-6-10-26(25(33)29-20)11-14-31(15-12-26)18-22-17-30(2)19-28-22/h3-4,7,9,17,19-20H,5-6,8,10-16,18H2,1-2H3,(H,27,32)(H,29,33)/t20-/m0/s1.
What are the key properties of (7S)-7-methyl-1'-[(1-methylimidazol-4-yl)methyl]spiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione?
(7S)-7-methyl-1'-[(1-methylimidazol-4-yl)methyl]spiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione has a molecular weight of 467.61 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-methyl-1'-[(1-methylimidazol-4-yl)methyl]spiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione is sourced from PubChem (CID 110064780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).