[(3S)-1-[N-cyano-N'-[(2R)-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]propyl]carbamimidoyl]pyrrolidin-3-yl] acetate

C21H26Cl2N6O3 — CID 89080404

IUPAC[(3S)-1-[N-cyano-N'-[(2R)-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]propyl]carbamimidoyl]pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1CCN(/C(=N/C[C@@H](C)NC(=O)c2c(Cl)cc3c(c2Cl)CCNC3)NC#N)C1
InChIInChI=1S/C21H26Cl2N6O3/c1-12(8-26-21(27-11-24)29-6-4-15(10-29)32-13(2)30)28-20(31)18-17(22)7-14-9-25-5-3-16(14)19(18)23/h7,12,15,25H,3-6,8-10H2,1-2H3,(H,26,27)(H,28,31)/t12-,15+/m1/s1
InChIKeyXHLCVTSEBROPLL-DOMZBBRYSA-N
MW481.38 g/mol
LogP1.82
Rot. Bonds5

About [(3S)-1-[N-cyano-N'-[(2R)-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]propyl]carbamimidoyl]pyrrolidin-3-yl] acetate

[(3S)-1-[N-cyano-N'-[(2R)-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]propyl]carbamimidoyl]pyrrolidin-3-yl] acetate (PubChem CID 89080404) has the molecular formula C21H26Cl2N6O3 and a molecular weight of 481.38 g/mol. Its IUPAC name is [(3S)-1-[N-cyano-N'-[(2R)-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]propyl]carbamimidoyl]pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-1-[N-cyano-N'-[(2R)-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]propyl]carbamimidoyl]pyrrolidin-3-yl] acetate
PubChem CID89080404
Molecular FormulaC21H26Cl2N6O3
Molecular Weight481.38 g/mol
Exact Mass480.14
IUPAC Name[(3S)-1-[N-cyano-N'-[(2R)-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]propyl]carbamimidoyl]pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1CCN(/C(=N/C[C@@H](C)NC(=O)c2c(Cl)cc3c(c2Cl)CCNC3)NC#N)C1
InChIInChI=1S/C21H26Cl2N6O3/c1-12(8-26-21(27-11-24)29-6-4-15(10-29)32-13(2)30)28-20(31)18-17(22)7-14-9-25-5-3-16(14)19(18)23/h7,12,15,25H,3-6,8-10H2,1-2H3,(H,26,27)(H,28,31)/t12-,15+/m1/s1
InChIKeyXHLCVTSEBROPLL-DOMZBBRYSA-N
XLogP1.82
TPSA118.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.38
LogP ≤ 51.82
H-Bond Donors ≤ 53
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'-[(2R)-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]propyl]carbamimidoyl]pyrrolidin-3-yl] acetate?
The IUPAC name of [(3S)-1-[N-cyano-N'-[(2R)-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]propyl]carbamimidoyl]pyrrolidin-3-yl] acetate (CID 89080404) is [(3S)-1-[N-cyano-N'-[(2R)-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]propyl]carbamimidoyl]pyrrolidin-3-yl] acetate.
What is the SMILES notation for [(3S)-1-[N-cyano-N'-[(2R)-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]propyl]carbamimidoyl]pyrrolidin-3-yl] acetate?
The canonical SMILES for [(3S)-1-[N-cyano-N'-[(2R)-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]propyl]carbamimidoyl]pyrrolidin-3-yl] acetate is CC(=O)O[C@H]1CCN(/C(=N/C[C@@H](C)NC(=O)c2c(Cl)cc3c(c2Cl)CCNC3)NC#N)C1.
What is the InChIKey of [(3S)-1-[N-cyano-N'-[(2R)-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]propyl]carbamimidoyl]pyrrolidin-3-yl] acetate?
The InChIKey is XHLCVTSEBROPLL-DOMZBBRYSA-N. The full InChI is InChI=1S/C21H26Cl2N6O3/c1-12(8-26-21(27-11-24)29-6-4-15(10-29)32-13(2)30)28-20(31)18-17(22)7-14-9-25-5-3-16(14)19(18)23/h7,12,15,25H,3-6,8-10H2,1-2H3,(H,26,27)(H,28,31)/t12-,15+/m1/s1.
What are the key properties of [(3S)-1-[N-cyano-N'-[(2R)-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]propyl]carbamimidoyl]pyrrolidin-3-yl] acetate?
[(3S)-1-[N-cyano-N'-[(2R)-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]propyl]carbamimidoyl]pyrrolidin-3-yl] acetate has a molecular weight of 481.38 g/mol, XLogP of 1.82, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[N-cyano-N'-[(2R)-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]propyl]carbamimidoyl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 89080404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).