[(3S)-1-[N-cyano-N'-[(2S)-4-(5,7-dichloro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-4-oxobutyl]carbamimidoyl]pyrrolidin-3-yl] acetate

C22H27Cl2N5O3 — CID 88571874

IUPAC[(3S)-1-[N-cyano-N'-[(2S)-4-(5,7-dichloro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-4-oxobutyl]carbamimidoyl]pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1CCN(/C(=N/C[C@@H](C)CC(=O)c2c(Cl)cc3c(c2Cl)CCNC3)NC#N)C1
InChIInChI=1S/C22H27Cl2N5O3/c1-13(9-27-22(28-12-25)29-6-4-16(11-29)32-14(2)30)7-19(31)20-18(23)8-15-10-26-5-3-17(15)21(20)24/h8,13,16,26H,3-7,9-11H2,1-2H3,(H,27,28)/t13-,16-/m0/s1
InChIKeyCZVJVTZRVTUKAG-BBRMVZONSA-N
MW480.40 g/mol
LogP2.91
Rot. Bonds6

About [(3S)-1-[N-cyano-N'-[(2S)-4-(5,7-dichloro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-4-oxobutyl]carbamimidoyl]pyrrolidin-3-yl] acetate

[(3S)-1-[N-cyano-N'-[(2S)-4-(5,7-dichloro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-4-oxobutyl]carbamimidoyl]pyrrolidin-3-yl] acetate (PubChem CID 88571874) has the molecular formula C22H27Cl2N5O3 and a molecular weight of 480.40 g/mol. Its IUPAC name is [(3S)-1-[N-cyano-N'-[(2S)-4-(5,7-dichloro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-4-oxobutyl]carbamimidoyl]pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-1-[N-cyano-N'-[(2S)-4-(5,7-dichloro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-4-oxobutyl]carbamimidoyl]pyrrolidin-3-yl] acetate
PubChem CID88571874
Molecular FormulaC22H27Cl2N5O3
Molecular Weight480.40 g/mol
Exact Mass479.15
IUPAC Name[(3S)-1-[N-cyano-N'-[(2S)-4-(5,7-dichloro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-4-oxobutyl]carbamimidoyl]pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1CCN(/C(=N/C[C@@H](C)CC(=O)c2c(Cl)cc3c(c2Cl)CCNC3)NC#N)C1
InChIInChI=1S/C22H27Cl2N5O3/c1-13(9-27-22(28-12-25)29-6-4-16(11-29)32-14(2)30)7-19(31)20-18(23)8-15-10-26-5-3-17(15)21(20)24/h8,13,16,26H,3-7,9-11H2,1-2H3,(H,27,28)/t13-,16-/m0/s1
InChIKeyCZVJVTZRVTUKAG-BBRMVZONSA-N
XLogP2.91
TPSA106.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.40
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[N-cyano-N'-[(2S)-4-(5,7-dichloro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-4-oxobutyl]carbamimidoyl]pyrrolidin-3-yl] acetate?
The IUPAC name of [(3S)-1-[N-cyano-N'-[(2S)-4-(5,7-dichloro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-4-oxobutyl]carbamimidoyl]pyrrolidin-3-yl] acetate (CID 88571874) is [(3S)-1-[N-cyano-N'-[(2S)-4-(5,7-dichloro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-4-oxobutyl]carbamimidoyl]pyrrolidin-3-yl] acetate.
What is the SMILES notation for [(3S)-1-[N-cyano-N'-[(2S)-4-(5,7-dichloro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-4-oxobutyl]carbamimidoyl]pyrrolidin-3-yl] acetate?
The canonical SMILES for [(3S)-1-[N-cyano-N'-[(2S)-4-(5,7-dichloro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-4-oxobutyl]carbamimidoyl]pyrrolidin-3-yl] acetate is CC(=O)O[C@H]1CCN(/C(=N/C[C@@H](C)CC(=O)c2c(Cl)cc3c(c2Cl)CCNC3)NC#N)C1.
What is the InChIKey of [(3S)-1-[N-cyano-N'-[(2S)-4-(5,7-dichloro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-4-oxobutyl]carbamimidoyl]pyrrolidin-3-yl] acetate?
The InChIKey is CZVJVTZRVTUKAG-BBRMVZONSA-N. The full InChI is InChI=1S/C22H27Cl2N5O3/c1-13(9-27-22(28-12-25)29-6-4-16(11-29)32-14(2)30)7-19(31)20-18(23)8-15-10-26-5-3-17(15)21(20)24/h8,13,16,26H,3-7,9-11H2,1-2H3,(H,27,28)/t13-,16-/m0/s1.
What are the key properties of [(3S)-1-[N-cyano-N'-[(2S)-4-(5,7-dichloro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-4-oxobutyl]carbamimidoyl]pyrrolidin-3-yl] acetate?
[(3S)-1-[N-cyano-N'-[(2S)-4-(5,7-dichloro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-4-oxobutyl]carbamimidoyl]pyrrolidin-3-yl] acetate has a molecular weight of 480.40 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[N-cyano-N'-[(2S)-4-(5,7-dichloro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-4-oxobutyl]carbamimidoyl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 88571874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).