CID 154690510

C27H38F2InN6O2+ — CID 154690510

IUPAC—
SMILESCNC(=O)N1CCC(NC2CCOCC2)=C(C([In])N2CCCc3cc(C(=C/N)/C=[NH+]/C)c(C(F)F)cc32)C1
InChIInChI=1S/C27H37F2N6O2.In/c1-31-15-19(14-30)22-12-18-4-3-8-34(25(18)13-23(22)26(28)29)16-20-17-35(27(36)32-2)9-5-24(20)33-21-6-10-37-11-7-21;/h12-16,21,26,33H,3-11,17,30H2,1-2H3,(H,32,36);/p+1/b19-14+,31-15+;
InChIKeyVCRSQORMRPWHAO-YZOLPDPBSA-O
MW631.46 g/mol
LogP1.02
Rot. Bonds7

About CID 154690510

CID 154690510 (PubChem CID 154690510) has the molecular formula C27H38F2InN6O2+ and a molecular weight of 631.46 g/mol.

Molecular Properties

Compound NameCID 154690510
PubChem CID154690510
Molecular FormulaC27H38F2InN6O2+
Molecular Weight631.46 g/mol
Exact Mass631.21
IUPAC Name—
SMILESCNC(=O)N1CCC(NC2CCOCC2)=C(C([In])N2CCCc3cc(C(=C/N)/C=[NH+]/C)c(C(F)F)cc32)C1
InChIInChI=1S/C27H37F2N6O2.In/c1-31-15-19(14-30)22-12-18-4-3-8-34(25(18)13-23(22)26(28)29)16-20-17-35(27(36)32-2)9-5-24(20)33-21-6-10-37-11-7-21;/h12-16,21,26,33H,3-11,17,30H2,1-2H3,(H,32,36);/p+1/b19-14+,31-15+;
InChIKeyVCRSQORMRPWHAO-YZOLPDPBSA-O
XLogP1.02
TPSA96.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.46
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R,4S)-4-[[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxo-1H-pyrimidin-6-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 86611876
5-[7-(1,2-difluoroethyl)-6-(6-methylhepta-1,2,3,5-tetraen-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxan-4-yl)-1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-4-amine
CID 139398470
N-methyl-5-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 139398799
5-[7-(difluoromethyl)-6-(1-methyl-2-oxopyridin-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 145090836
5-[5-[(Z)-1,3-bis(methylamino)but-2-en-2-yl]-6-(difluoromethyl)-2,3-dihydroindole-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 145091067
1-[5-[7-(difluoromethyl)-6-methyl-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 145091849
5-[7-(difluoromethyl)-6-[(Z)-1-(methylamino)-3-methyliminoprop-1-en-2-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-[[1-(oxetan-3-yl)piperidin-4-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 145092099
1-[3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(piperidin-4-ylamino)piperidin-1-yl]ethanone
CID 154690036
[(Z)-3-[1-[C-[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-N-methylcarbonimidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-4-(methylamino)but-3-en-2-yl]azanium
CID 154690092
1-[3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-methyl-1-piperidin-4-yl-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 154690094
[(Z)-2-[1-[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium
CID 154690122
[(Z)-2-[1-[1-[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]ethenyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium
CID 154690145

Frequently Asked Questions

What is the IUPAC name of CID 154690510?
The IUPAC name of CID 154690510 (CID 154690510) is not available.
What is the SMILES notation for CID 154690510?
The canonical SMILES for CID 154690510 is CNC(=O)N1CCC(NC2CCOCC2)=C(C([In])N2CCCc3cc(C(=C/N)/C=[NH+]/C)c(C(F)F)cc32)C1.
What is the InChIKey of CID 154690510?
The InChIKey is VCRSQORMRPWHAO-YZOLPDPBSA-O. The full InChI is InChI=1S/C27H37F2N6O2.In/c1-31-15-19(14-30)22-12-18-4-3-8-34(25(18)13-23(22)26(28)29)16-20-17-35(27(36)32-2)9-5-24(20)33-21-6-10-37-11-7-21;/h12-16,21,26,33H,3-11,17,30H2,1-2H3,(H,32,36);/p+1/b19-14+,31-15+;.
What are the key properties of CID 154690510?
CID 154690510 has a molecular weight of 631.46 g/mol, XLogP of 1.02, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154690510 is sourced from PubChem (CID 154690510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).