lithium;1-chloro-2-cyclopropylbenzene-3-ide;[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethyl-6-methanidylpyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate

C34H46ClLiN6O3-2 — CID 163223245

IUPAClithium;1-chloro-2-cyclopropylbenzene-3-ide;[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethyl-6-methanidylpyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate
SMILESClc1ccc[c-]c1C1CC1.[CH2-]Cc1c([CH2-])nc(OCC23CCCN2C(COC(=O)N(C)C)CC3)nc1N1CC2CCC(C1)N2.[Li+]
InChIInChI=1S/C25H38N6O3.C9H8Cl.Li/c1-5-21-17(2)26-23(28-22(21)30-13-18-7-8-19(14-30)27-18)34-16-25-10-6-12-31(25)20(9-11-25)15-33-24(32)29(3)4;10-9-4-2-1-3-8(9)7-5-6-7;/h18-20,27H,1-2,5-16H2,3-4H3;1-2,4,7H,5-6H2;/q-2;-1;+1
InChIKeyPINXRKGTUADLKK-UHFFFAOYSA-N
MW629.18 g/mol
LogP2.07
Rot. Bonds8

About lithium;1-chloro-2-cyclopropylbenzene-3-ide;[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethyl-6-methanidylpyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate

lithium;1-chloro-2-cyclopropylbenzene-3-ide;[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethyl-6-methanidylpyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate (PubChem CID 163223245) has the molecular formula C34H46ClLiN6O3-2 and a molecular weight of 629.18 g/mol. Its IUPAC name is lithium;1-chloro-2-cyclopropylbenzene-3-ide;[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethyl-6-methanidylpyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate.

Molecular Properties

Compound Namelithium;1-chloro-2-cyclopropylbenzene-3-ide;[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethyl-6-methanidylpyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate
PubChem CID163223245
Molecular FormulaC34H46ClLiN6O3-2
Molecular Weight629.18 g/mol
Exact Mass628.35
IUPAC Namelithium;1-chloro-2-cyclopropylbenzene-3-ide;[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethyl-6-methanidylpyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate
SMILESClc1ccc[c-]c1C1CC1.[CH2-]Cc1c([CH2-])nc(OCC23CCCN2C(COC(=O)N(C)C)CC3)nc1N1CC2CCC(C1)N2.[Li+]
InChIInChI=1S/C25H38N6O3.C9H8Cl.Li/c1-5-21-17(2)26-23(28-22(21)30-13-18-7-8-19(14-30)27-18)34-16-25-10-6-12-31(25)20(9-11-25)15-33-24(32)29(3)4;10-9-4-2-1-3-8(9)7-5-6-7;/h18-20,27H,1-2,5-16H2,3-4H3;1-2,4,7H,5-6H2;/q-2;-1;+1
InChIKeyPINXRKGTUADLKK-UHFFFAOYSA-N
XLogP2.07
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.18
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze lithium;1-chloro-2-cyclopropylbenzene-3-ide;[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethyl-6-methanidylpyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;1-chloro-2-cyclopropylbenzene-3-ide;[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethyl-6-methanidylpyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate?
The IUPAC name of lithium;1-chloro-2-cyclopropylbenzene-3-ide;[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethyl-6-methanidylpyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate (CID 163223245) is lithium;1-chloro-2-cyclopropylbenzene-3-ide;[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethyl-6-methanidylpyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate.
What is the SMILES notation for lithium;1-chloro-2-cyclopropylbenzene-3-ide;[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethyl-6-methanidylpyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate?
The canonical SMILES for lithium;1-chloro-2-cyclopropylbenzene-3-ide;[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethyl-6-methanidylpyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate is Clc1ccc[c-]c1C1CC1.[CH2-]Cc1c([CH2-])nc(OCC23CCCN2C(COC(=O)N(C)C)CC3)nc1N1CC2CCC(C1)N2.[Li+].
What is the InChIKey of lithium;1-chloro-2-cyclopropylbenzene-3-ide;[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethyl-6-methanidylpyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate?
The InChIKey is PINXRKGTUADLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N6O3.C9H8Cl.Li/c1-5-21-17(2)26-23(28-22(21)30-13-18-7-8-19(14-30)27-18)34-16-25-10-6-12-31(25)20(9-11-25)15-33-24(32)29(3)4;10-9-4-2-1-3-8(9)7-5-6-7;/h18-20,27H,1-2,5-16H2,3-4H3;1-2,4,7H,5-6H2;/q-2;-1;+1.
What are the key properties of lithium;1-chloro-2-cyclopropylbenzene-3-ide;[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethyl-6-methanidylpyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate?
lithium;1-chloro-2-cyclopropylbenzene-3-ide;[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethyl-6-methanidylpyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate has a molecular weight of 629.18 g/mol, XLogP of 2.07, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;1-chloro-2-cyclopropylbenzene-3-ide;[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethyl-6-methanidylpyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate is sourced from PubChem (CID 163223245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).