cesium;benzyl formate;N-[2-(carbamoylamino)ethyl]-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;carbanide

C22H27Cl2CsN4O4 — CID 157035788

IUPACcesium;benzyl formate;N-[2-(carbamoylamino)ethyl]-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;carbanide
SMILESNC(=O)NCCNC(=O)c1c(Cl)cc2c(c1Cl)CCNC2.O=COCc1ccccc1.[CH3-].[Cs+]
InChIInChI=1S/C13H16Cl2N4O2.C8H8O2.CH3.Cs/c14-9-5-7-6-17-2-1-8(7)11(15)10(9)12(20)18-3-4-19-13(16)21;9-7-10-6-8-4-2-1-3-5-8;;/h5,17H,1-4,6H2,(H,18,20)(H3,16,19,21);1-5,7H,6H2;1H3;/q;;-1;+1
InChIKeyYAQXPRFOBTXEKG-UHFFFAOYSA-N
MW615.29 g/mol
LogP-0.15
Rot. Bonds7

About cesium;benzyl formate;N-[2-(carbamoylamino)ethyl]-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;carbanide

cesium;benzyl formate;N-[2-(carbamoylamino)ethyl]-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;carbanide (PubChem CID 157035788) has the molecular formula C22H27Cl2CsN4O4 and a molecular weight of 615.29 g/mol. Its IUPAC name is cesium;benzyl formate;N-[2-(carbamoylamino)ethyl]-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;carbanide.

Molecular Properties

Compound Namecesium;benzyl formate;N-[2-(carbamoylamino)ethyl]-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;carbanide
PubChem CID157035788
Molecular FormulaC22H27Cl2CsN4O4
Molecular Weight615.29 g/mol
Exact Mass614.05
IUPAC Namecesium;benzyl formate;N-[2-(carbamoylamino)ethyl]-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;carbanide
SMILESNC(=O)NCCNC(=O)c1c(Cl)cc2c(c1Cl)CCNC2.O=COCc1ccccc1.[CH3-].[Cs+]
InChIInChI=1S/C13H16Cl2N4O2.C8H8O2.CH3.Cs/c14-9-5-7-6-17-2-1-8(7)11(15)10(9)12(20)18-3-4-19-13(16)21;9-7-10-6-8-4-2-1-3-5-8;;/h5,17H,1-4,6H2,(H,18,20)(H3,16,19,21);1-5,7H,6H2;1H3;/q;;-1;+1
InChIKeyYAQXPRFOBTXEKG-UHFFFAOYSA-N
XLogP-0.15
TPSA122.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.29
LogP ≤ 5-0.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-(3-methylsulfonylphenyl)propanoate;hydrochloride
CID 75038705
(2S)-2-[benzyl-(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-(3-methylsulfonylphenyl)propanoic acid;hydrochloride
CID 138473295
benzyl formate;piperazine-1-carbothioamide
CID 157433611
2,3,6-trichloro-N-(2-phenylethyl)benzamide
CID 19171105
benzyl N-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)but-3-ynyl]carbamate
CID 170462739
benzyl 2,3,4,5-tetrahydro-1H-2-benzazepine-7-carboxylate
CID 155410093
benzyl formate;2-methylazetidine
CID 159394402
benzyl formate;tert-butyl N-[(3S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
CID 174724044
benzyl formate;(3R,4R)-4-fluoropyrrolidin-3-amine
CID 174927682
benzyl formate;(6S)-6-methylpiperazin-2-one
CID 174951053
benzyl formate;2-(3-hydroxypyrrolidin-3-yl)-2-methylpropanal
CID 174724586
CID 160758374
CID 160758374

Frequently Asked Questions

What is the IUPAC name of cesium;benzyl formate;N-[2-(carbamoylamino)ethyl]-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;carbanide?
The IUPAC name of cesium;benzyl formate;N-[2-(carbamoylamino)ethyl]-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;carbanide (CID 157035788) is cesium;benzyl formate;N-[2-(carbamoylamino)ethyl]-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;carbanide.
What is the SMILES notation for cesium;benzyl formate;N-[2-(carbamoylamino)ethyl]-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;carbanide?
The canonical SMILES for cesium;benzyl formate;N-[2-(carbamoylamino)ethyl]-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;carbanide is NC(=O)NCCNC(=O)c1c(Cl)cc2c(c1Cl)CCNC2.O=COCc1ccccc1.[CH3-].[Cs+].
What is the InChIKey of cesium;benzyl formate;N-[2-(carbamoylamino)ethyl]-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;carbanide?
The InChIKey is YAQXPRFOBTXEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N4O2.C8H8O2.CH3.Cs/c14-9-5-7-6-17-2-1-8(7)11(15)10(9)12(20)18-3-4-19-13(16)21;9-7-10-6-8-4-2-1-3-5-8;;/h5,17H,1-4,6H2,(H,18,20)(H3,16,19,21);1-5,7H,6H2;1H3;/q;;-1;+1.
What are the key properties of cesium;benzyl formate;N-[2-(carbamoylamino)ethyl]-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;carbanide?
cesium;benzyl formate;N-[2-(carbamoylamino)ethyl]-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;carbanide has a molecular weight of 615.29 g/mol, XLogP of -0.15, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cesium;benzyl formate;N-[2-(carbamoylamino)ethyl]-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;carbanide is sourced from PubChem (CID 157035788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).