sodium;9-(3-azidopropoxy)-N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide;chloride

C26H31ClN5NaO3S — CID 172860294

IUPACsodium;9-(3-azidopropoxy)-N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide;chloride
SMILESCOc1cc2c(cc1OCCCN=[N+]=[N-])-c1c(-c3cccs3)cc(C(=O)N(C)C(C)(C)C)n1CC2.[Cl-].[Na+]
InChIInChI=1S/C26H31N5O3S.ClH.Na/c1-26(2,3)30(4)25(32)20-15-19(23-8-6-13-35-23)24-18-16-22(34-12-7-10-28-29-27)21(33-5)14-17(18)9-11-31(20)24;;/h6,8,13-16H,7,9-12H2,1-5H3;1H;/q;;+1/p-1
InChIKeyZGJBMVARIIVMEC-UHFFFAOYSA-M
MW552.08 g/mol
LogP0.41
Rot. Bonds8

About sodium;9-(3-azidopropoxy)-N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide;chloride

sodium;9-(3-azidopropoxy)-N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide;chloride (PubChem CID 172860294) has the molecular formula C26H31ClN5NaO3S and a molecular weight of 552.08 g/mol. Its IUPAC name is sodium;9-(3-azidopropoxy)-N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide;chloride.

Molecular Properties

Compound Namesodium;9-(3-azidopropoxy)-N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide;chloride
PubChem CID172860294
Molecular FormulaC26H31ClN5NaO3S
Molecular Weight552.08 g/mol
Exact Mass551.17
IUPAC Namesodium;9-(3-azidopropoxy)-N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide;chloride
SMILESCOc1cc2c(cc1OCCCN=[N+]=[N-])-c1c(-c3cccs3)cc(C(=O)N(C)C(C)(C)C)n1CC2.[Cl-].[Na+]
InChIInChI=1S/C26H31N5O3S.ClH.Na/c1-26(2,3)30(4)25(32)20-15-19(23-8-6-13-35-23)24-18-16-22(34-12-7-10-28-29-27)21(33-5)14-17(18)9-11-31(20)24;;/h6,8,13-16H,7,9-12H2,1-5H3;1H;/q;;+1/p-1
InChIKeyZGJBMVARIIVMEC-UHFFFAOYSA-M
XLogP0.41
TPSA92.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.08
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;9-(3-azidopropoxy)-N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide;chloride?
The IUPAC name of sodium;9-(3-azidopropoxy)-N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide;chloride (CID 172860294) is sodium;9-(3-azidopropoxy)-N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide;chloride.
What is the SMILES notation for sodium;9-(3-azidopropoxy)-N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide;chloride?
The canonical SMILES for sodium;9-(3-azidopropoxy)-N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide;chloride is COc1cc2c(cc1OCCCN=[N+]=[N-])-c1c(-c3cccs3)cc(C(=O)N(C)C(C)(C)C)n1CC2.[Cl-].[Na+].
What is the InChIKey of sodium;9-(3-azidopropoxy)-N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide;chloride?
The InChIKey is ZGJBMVARIIVMEC-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H31N5O3S.ClH.Na/c1-26(2,3)30(4)25(32)20-15-19(23-8-6-13-35-23)24-18-16-22(34-12-7-10-28-29-27)21(33-5)14-17(18)9-11-31(20)24;;/h6,8,13-16H,7,9-12H2,1-5H3;1H;/q;;+1/p-1.
What are the key properties of sodium;9-(3-azidopropoxy)-N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide;chloride?
sodium;9-(3-azidopropoxy)-N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide;chloride has a molecular weight of 552.08 g/mol, XLogP of 0.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;9-(3-azidopropoxy)-N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide;chloride is sourced from PubChem (CID 172860294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).