cyclohexa-1,3-diene;6-formyl-N-methyl-N-[2-(methylamino)-6-oxohex-1-en-3-yl]-2-(2-oxoethyl)-1,3-dihydroisoindole-5-carboxamide;9-methyl-3-phenyl-3,9-diazaspiro[5.5]undecane;5,6,7,8-tetrahydronaphthalen-2-ol

C52H69N5O5 — CID 164923316

IUPACcyclohexa-1,3-diene;6-formyl-N-methyl-N-[2-(methylamino)-6-oxohex-1-en-3-yl]-2-(2-oxoethyl)-1,3-dihydroisoindole-5-carboxamide;9-methyl-3-phenyl-3,9-diazaspiro[5.5]undecane;5,6,7,8-tetrahydronaphthalen-2-ol
SMILESC1=CCCC=C1.C=C(NC)C(CCC=O)N(C)C(=O)c1cc2c(cc1C=O)CN(CC=O)C2.CN1CCC2(CC1)CCN(c1ccccc1)CC2.Oc1ccc2c(c1)CCCC2
InChIInChI=1S/C20H25N3O4.C16H24N2.C10H12O.C6H8/c1-14(21-2)19(5-4-7-24)22(3)20(27)18-10-16-12-23(6-8-25)11-15(16)9-17(18)13-26;1-17-11-7-16(8-12-17)9-13-18(14-10-16)15-5-3-2-4-6-15;11-10-6-5-8-3-1-2-4-9(8)7-10;1-2-4-6-5-3-1/h7-10,13,19,21H,1,4-6,11-12H2,2-3H3;2-6H,7-14H2,1H3;5-7,11H,1-4H2;1-4H,5-6H2
InChIKeyCRDWVBNOMGMESR-UHFFFAOYSA-N
MW844.15 g/mol
LogP8.33
Rot. Bonds11

About cyclohexa-1,3-diene;6-formyl-N-methyl-N-[2-(methylamino)-6-oxohex-1-en-3-yl]-2-(2-oxoethyl)-1,3-dihydroisoindole-5-carboxamide;9-methyl-3-phenyl-3,9-diazaspiro[5.5]undecane;5,6,7,8-tetrahydronaphthalen-2-ol

cyclohexa-1,3-diene;6-formyl-N-methyl-N-[2-(methylamino)-6-oxohex-1-en-3-yl]-2-(2-oxoethyl)-1,3-dihydroisoindole-5-carboxamide;9-methyl-3-phenyl-3,9-diazaspiro[5.5]undecane;5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 164923316) has the molecular formula C52H69N5O5 and a molecular weight of 844.15 g/mol. Its IUPAC name is cyclohexa-1,3-diene;6-formyl-N-methyl-N-[2-(methylamino)-6-oxohex-1-en-3-yl]-2-(2-oxoethyl)-1,3-dihydroisoindole-5-carboxamide;9-methyl-3-phenyl-3,9-diazaspiro[5.5]undecane;5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Namecyclohexa-1,3-diene;6-formyl-N-methyl-N-[2-(methylamino)-6-oxohex-1-en-3-yl]-2-(2-oxoethyl)-1,3-dihydroisoindole-5-carboxamide;9-methyl-3-phenyl-3,9-diazaspiro[5.5]undecane;5,6,7,8-tetrahydronaphthalen-2-ol
PubChem CID164923316
Molecular FormulaC52H69N5O5
Molecular Weight844.15 g/mol
Exact Mass843.53
IUPAC Namecyclohexa-1,3-diene;6-formyl-N-methyl-N-[2-(methylamino)-6-oxohex-1-en-3-yl]-2-(2-oxoethyl)-1,3-dihydroisoindole-5-carboxamide;9-methyl-3-phenyl-3,9-diazaspiro[5.5]undecane;5,6,7,8-tetrahydronaphthalen-2-ol
SMILESC1=CCCC=C1.C=C(NC)C(CCC=O)N(C)C(=O)c1cc2c(cc1C=O)CN(CC=O)C2.CN1CCC2(CC1)CCN(c1ccccc1)CC2.Oc1ccc2c(c1)CCCC2
InChIInChI=1S/C20H25N3O4.C16H24N2.C10H12O.C6H8/c1-14(21-2)19(5-4-7-24)22(3)20(27)18-10-16-12-23(6-8-25)11-15(16)9-17(18)13-26;1-17-11-7-16(8-12-17)9-13-18(14-10-16)15-5-3-2-4-6-15;11-10-6-5-8-3-1-2-4-9(8)7-10;1-2-4-6-5-3-1/h7-10,13,19,21H,1,4-6,11-12H2,2-3H3;2-6H,7-14H2,1H3;5-7,11H,1-4H2;1-4H,5-6H2
InChIKeyCRDWVBNOMGMESR-UHFFFAOYSA-N
XLogP8.33
TPSA113.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.15
LogP ≤ 58.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze cyclohexa-1,3-diene;6-formyl-N-methyl-N-[2-(methylamino)-6-oxohex-1-en-3-yl]-2-(2-oxoethyl)-1,3-dihydroisoindole-5-carboxamide;9-methyl-3-phenyl-3,9-diazaspiro[5.5]undecane;5,6,7,8-tetrahydronaphthalen-2-ol with MolForge

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Related Compounds

6-formyl-N,2-dimethyl-N-[5-(methylamino)-1-oxohex-5-en-2-yl]-1,3-dihydroisoindole-5-carboxamide;2-[8-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-2,8-diazaspiro[4.5]decan-2-yl]acetaldehyde
CID 164923448
benzene;2-(2-phenyl-2,7-diazaspiro[4.4]nonan-7-yl)acetaldehyde;5,6,7,8-tetrahydronaphthalen-2-ol
CID 164923370
3-[4-[3-formyl-4-[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]phenyl]piperazin-1-yl]propanoic acid
CID 166831877
tert-butyl 9-[4-formyl-3-[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 178055584
2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-4-(4-oxopiperidin-1-yl)benzamide
CID 167151611
2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-4-[4-(piperidin-1-ylmethyl)piperidin-1-yl]benzamide
CID 167282781
2-formyl-4-[5-[4-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperazin-1-yl]pentylamino]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide
CID 174264416
2-(3-phenyl-3,10-diazaspiro[5.7]tridecan-10-yl)acetaldehyde
CID 164923692
2-formyl-4-[4-(5-formyl-2-pyridinyl)piperazin-1-yl]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide
CID 164865430
4,5-difluoro-2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide
CID 169257425
ethane;2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide
CID 171641510
2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-5-[4-[1-(4-piperidin-1-ylpiperidine-1-carbonyl)piperidin-4-yl]piperazin-1-yl]benzamide
CID 167480630

Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,3-diene;6-formyl-N-methyl-N-[2-(methylamino)-6-oxohex-1-en-3-yl]-2-(2-oxoethyl)-1,3-dihydroisoindole-5-carboxamide;9-methyl-3-phenyl-3,9-diazaspiro[5.5]undecane;5,6,7,8-tetrahydronaphthalen-2-ol?
The IUPAC name of cyclohexa-1,3-diene;6-formyl-N-methyl-N-[2-(methylamino)-6-oxohex-1-en-3-yl]-2-(2-oxoethyl)-1,3-dihydroisoindole-5-carboxamide;9-methyl-3-phenyl-3,9-diazaspiro[5.5]undecane;5,6,7,8-tetrahydronaphthalen-2-ol (CID 164923316) is cyclohexa-1,3-diene;6-formyl-N-methyl-N-[2-(methylamino)-6-oxohex-1-en-3-yl]-2-(2-oxoethyl)-1,3-dihydroisoindole-5-carboxamide;9-methyl-3-phenyl-3,9-diazaspiro[5.5]undecane;5,6,7,8-tetrahydronaphthalen-2-ol.
What is the SMILES notation for cyclohexa-1,3-diene;6-formyl-N-methyl-N-[2-(methylamino)-6-oxohex-1-en-3-yl]-2-(2-oxoethyl)-1,3-dihydroisoindole-5-carboxamide;9-methyl-3-phenyl-3,9-diazaspiro[5.5]undecane;5,6,7,8-tetrahydronaphthalen-2-ol?
The canonical SMILES for cyclohexa-1,3-diene;6-formyl-N-methyl-N-[2-(methylamino)-6-oxohex-1-en-3-yl]-2-(2-oxoethyl)-1,3-dihydroisoindole-5-carboxamide;9-methyl-3-phenyl-3,9-diazaspiro[5.5]undecane;5,6,7,8-tetrahydronaphthalen-2-ol is C1=CCCC=C1.C=C(NC)C(CCC=O)N(C)C(=O)c1cc2c(cc1C=O)CN(CC=O)C2.CN1CCC2(CC1)CCN(c1ccccc1)CC2.Oc1ccc2c(c1)CCCC2.
What is the InChIKey of cyclohexa-1,3-diene;6-formyl-N-methyl-N-[2-(methylamino)-6-oxohex-1-en-3-yl]-2-(2-oxoethyl)-1,3-dihydroisoindole-5-carboxamide;9-methyl-3-phenyl-3,9-diazaspiro[5.5]undecane;5,6,7,8-tetrahydronaphthalen-2-ol?
The InChIKey is CRDWVBNOMGMESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4.C16H24N2.C10H12O.C6H8/c1-14(21-2)19(5-4-7-24)22(3)20(27)18-10-16-12-23(6-8-25)11-15(16)9-17(18)13-26;1-17-11-7-16(8-12-17)9-13-18(14-10-16)15-5-3-2-4-6-15;11-10-6-5-8-3-1-2-4-9(8)7-10;1-2-4-6-5-3-1/h7-10,13,19,21H,1,4-6,11-12H2,2-3H3;2-6H,7-14H2,1H3;5-7,11H,1-4H2;1-4H,5-6H2.
What are the key properties of cyclohexa-1,3-diene;6-formyl-N-methyl-N-[2-(methylamino)-6-oxohex-1-en-3-yl]-2-(2-oxoethyl)-1,3-dihydroisoindole-5-carboxamide;9-methyl-3-phenyl-3,9-diazaspiro[5.5]undecane;5,6,7,8-tetrahydronaphthalen-2-ol?
cyclohexa-1,3-diene;6-formyl-N-methyl-N-[2-(methylamino)-6-oxohex-1-en-3-yl]-2-(2-oxoethyl)-1,3-dihydroisoindole-5-carboxamide;9-methyl-3-phenyl-3,9-diazaspiro[5.5]undecane;5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 844.15 g/mol, XLogP of 8.33, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,3-diene;6-formyl-N-methyl-N-[2-(methylamino)-6-oxohex-1-en-3-yl]-2-(2-oxoethyl)-1,3-dihydroisoindole-5-carboxamide;9-methyl-3-phenyl-3,9-diazaspiro[5.5]undecane;5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 164923316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).