CID 177222188

C30H36N6O2 — CID 177222188

IUPAC—
SMILESCN(C)C(=O)c1ccc(CN2CCn3c(cnc3C(=O)NCc3ccc(N)cc3)C23CC2(CCC2)C3)cc1
InChIInChI=1S/C30H36N6O2/c1-34(2)28(38)23-8-4-22(5-9-23)18-35-14-15-36-25(30(35)19-29(20-30)12-3-13-29)17-32-26(36)27(37)33-16-21-6-10-24(31)11-7-21/h4-11,17H,3,12-16,18-20,31H2,1-2H3,(H,33,37)
InChIKeyLPGDUIXKFXFXIH-UHFFFAOYSA-N
MW512.66 g/mol
LogP3.77
Rot. Bonds6

About CID 177222188

CID 177222188 (PubChem CID 177222188) has the molecular formula C30H36N6O2 and a molecular weight of 512.66 g/mol.

Molecular Properties

Compound NameCID 177222188
PubChem CID177222188
Molecular FormulaC30H36N6O2
Molecular Weight512.66 g/mol
Exact Mass512.29
IUPAC Name—
SMILESCN(C)C(=O)c1ccc(CN2CCn3c(cnc3C(=O)NCc3ccc(N)cc3)C23CC2(CCC2)C3)cc1
InChIInChI=1S/C30H36N6O2/c1-34(2)28(38)23-8-4-22(5-9-23)18-35-14-15-36-25(30(35)19-29(20-30)12-3-13-29)17-32-26(36)27(37)33-16-21-6-10-24(31)11-7-21/h4-11,17H,3,12-16,18-20,31H2,1-2H3,(H,33,37)
InChIKeyLPGDUIXKFXFXIH-UHFFFAOYSA-N
XLogP3.77
TPSA96.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.66
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

7-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,1'-cyclobutane]-3-carboxylic acid
CID 177222650
N-[[4-[[1-(1-cyclopropylpiperidin-4-yl)-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-7-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carboxamide
CID 177222421
N-[[4-(bicyclo[1.1.1]pentane-1-carbonylamino)phenyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide
CID 177222312
2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[4-[(5-methyl-1-piperidin-4-ylpyrazole-4-carbonyl)amino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide
CID 177222212
N-[4-[[[2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carbonyl]amino]methyl]phenyl]-2-oxa-7-azaspiro[3.5]nonane-7-carboxamide
CID 177222654
2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[4-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide
CID 177222628
N-[[4-[(3-cyanoazetidine-1-carbonyl)amino]phenyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide
CID 177222536
N-[(3-acetamido-1-bicyclo[1.1.1]pentanyl)methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide
CID 177222533
tert-butyl 4-[4-[[4-[[[7-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,1'-cyclobutane]-3-carbonyl]-methylamino]methyl]phenyl]carbamoyl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 177222833
N-[[4-[[1-(1-cyclobutylpiperidin-4-yl)-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]-1',1'-difluorospiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,3'-cyclobutane]-6-carboxamide
CID 177222729
N-[(1-acetylpiperidin-4-yl)methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide
CID 177222741
methyl 2-[[4-(dimethylcarbamoyl)phenyl]methyl]-8-fluorospiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxylate
CID 177222583

Frequently Asked Questions

What is the IUPAC name of CID 177222188?
The IUPAC name of CID 177222188 (CID 177222188) is not available.
What is the SMILES notation for CID 177222188?
The canonical SMILES for CID 177222188 is CN(C)C(=O)c1ccc(CN2CCn3c(cnc3C(=O)NCc3ccc(N)cc3)C23CC2(CCC2)C3)cc1.
What is the InChIKey of CID 177222188?
The InChIKey is LPGDUIXKFXFXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O2/c1-34(2)28(38)23-8-4-22(5-9-23)18-35-14-15-36-25(30(35)19-29(20-30)12-3-13-29)17-32-26(36)27(37)33-16-21-6-10-24(31)11-7-21/h4-11,17H,3,12-16,18-20,31H2,1-2H3,(H,33,37).
What are the key properties of CID 177222188?
CID 177222188 has a molecular weight of 512.66 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177222188 is sourced from PubChem (CID 177222188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).