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

C26H37N3O4 — CID 110074958

IUPAC(7S)-1'-(cyclobutanecarbonyl)-7-methylspiro[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(C(=O)C1CCC1)CC2
InChIInChI=1S/C26H37N3O4/c1-19-23(30)27-15-18-33-22-11-3-2-7-20(22)8-4-5-12-26(25(32)28-19)13-16-29(17-14-26)24(31)21-9-6-10-21/h2-3,7,11,19,21H,4-6,8-10,12-18H2,1H3,(H,27,30)(H,28,32)/t19-/m0/s1
InChIKeyLWAKNMANAGKQQX-IBGZPJMESA-N
MW455.60 g/mol
LogP2.82
Rot. Bonds1

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

(7S)-1'-(cyclobutanecarbonyl)-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione (PubChem CID 110074958) has the molecular formula C26H37N3O4 and a molecular weight of 455.60 g/mol. Its IUPAC name is (7S)-1'-(cyclobutanecarbonyl)-7-methylspiro[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)-1'-(cyclobutanecarbonyl)-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione
PubChem CID110074958
Molecular FormulaC26H37N3O4
Molecular Weight455.60 g/mol
Exact Mass455.28
IUPAC Name(7S)-1'-(cyclobutanecarbonyl)-7-methylspiro[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(C(=O)C1CCC1)CC2
InChIInChI=1S/C26H37N3O4/c1-19-23(30)27-15-18-33-22-11-3-2-7-20(22)8-4-5-12-26(25(32)28-19)13-16-29(17-14-26)24(31)21-9-6-10-21/h2-3,7,11,19,21H,4-6,8-10,12-18H2,1H3,(H,27,30)(H,28,32)/t19-/m0/s1
InChIKeyLWAKNMANAGKQQX-IBGZPJMESA-N
XLogP2.82
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (7S)-1'-(cyclobutanecarbonyl)-7-methylspiro[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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Related Compounds

(7S)-7-methyl-1'-propanoylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione
CID 133067453
(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
(7S)-1'-[(1,3-dimethylpyrazol-4-yl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione
CID 110064788
(7S)-1'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione
CID 133066752
(7S)-1'-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione
CID 110064782
1'-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 133066610
1'-acetylspiro[2,5-dioxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110067163
(7S)-1'-[(6-fluoro-1-propan-2-ylindol-3-yl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione
CID 110064781
1'-[1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carbonyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
CID 133070882
1'-[1-methylsulfonyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carbonyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 133071167
(4R)-4-methyl-1'-(3-phenylpropanoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110067854
1'-[3-[2-(4-methylpiperidin-1-yl)ethoxy]benzoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 133070747

Frequently Asked Questions

What is the IUPAC name of (7S)-1'-(cyclobutanecarbonyl)-7-methylspiro[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)-1'-(cyclobutanecarbonyl)-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione (CID 110074958) is (7S)-1'-(cyclobutanecarbonyl)-7-methylspiro[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)-1'-(cyclobutanecarbonyl)-7-methylspiro[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)-1'-(cyclobutanecarbonyl)-7-methylspiro[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(C(=O)C1CCC1)CC2.
What is the InChIKey of (7S)-1'-(cyclobutanecarbonyl)-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione?
The InChIKey is LWAKNMANAGKQQX-IBGZPJMESA-N. The full InChI is InChI=1S/C26H37N3O4/c1-19-23(30)27-15-18-33-22-11-3-2-7-20(22)8-4-5-12-26(25(32)28-19)13-16-29(17-14-26)24(31)21-9-6-10-21/h2-3,7,11,19,21H,4-6,8-10,12-18H2,1H3,(H,27,30)(H,28,32)/t19-/m0/s1.
What are the key properties of (7S)-1'-(cyclobutanecarbonyl)-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione?
(7S)-1'-(cyclobutanecarbonyl)-7-methylspiro[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 455.60 g/mol, XLogP of 2.82, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-1'-(cyclobutanecarbonyl)-7-methylspiro[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 110074958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).