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

C26H31N5O3S — CID 58147707

IUPAC9-(3-azidopropoxy)-N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide
SMILESCOc1cc2c(cc1OCCCN=[N+]=[N-])-c1c(-c3cccs3)cc(C(=O)N(C)C(C)(C)C)n1CC2
InChIInChI=1S/C26H31N5O3S/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
InChIKeyDXPDTHPMYDASKG-UHFFFAOYSA-N
MW493.63 g/mol
LogP6.40
Rot. Bonds8

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

9-(3-azidopropoxy)-N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide (PubChem CID 58147707) has the molecular formula C26H31N5O3S and a molecular weight of 493.63 g/mol. Its IUPAC name is 9-(3-azidopropoxy)-N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide.

Molecular Properties

Compound Name9-(3-azidopropoxy)-N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide
PubChem CID58147707
Molecular FormulaC26H31N5O3S
Molecular Weight493.63 g/mol
Exact Mass493.21
IUPAC Name9-(3-azidopropoxy)-N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide
SMILESCOc1cc2c(cc1OCCCN=[N+]=[N-])-c1c(-c3cccs3)cc(C(=O)N(C)C(C)(C)C)n1CC2
InChIInChI=1S/C26H31N5O3S/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
InChIKeyDXPDTHPMYDASKG-UHFFFAOYSA-N
XLogP6.40
TPSA92.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.63
LogP ≤ 56.40
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 9-(3-azidopropoxy)-N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide?
The IUPAC name of 9-(3-azidopropoxy)-N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide (CID 58147707) is 9-(3-azidopropoxy)-N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide.
What is the SMILES notation for 9-(3-azidopropoxy)-N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide?
The canonical SMILES for 9-(3-azidopropoxy)-N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide is COc1cc2c(cc1OCCCN=[N+]=[N-])-c1c(-c3cccs3)cc(C(=O)N(C)C(C)(C)C)n1CC2.
What is the InChIKey of 9-(3-azidopropoxy)-N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide?
The InChIKey is DXPDTHPMYDASKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3S/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.
What are the key properties of 9-(3-azidopropoxy)-N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide?
9-(3-azidopropoxy)-N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide has a molecular weight of 493.63 g/mol, XLogP of 6.40, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-azidopropoxy)-N-tert-butyl-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide is sourced from PubChem (CID 58147707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).