N-(2,2-dimethylpropyl)-9-(3-fluorophenoxy)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide

C29H29FN2O3S — CID 66925945

IUPACN-(2,2-dimethylpropyl)-9-(3-fluorophenoxy)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide
SMILESCOc1cc2c(cc1Oc1cccc(F)c1)-c1c(-c3cccs3)cc(C(=O)NCC(C)(C)C)n1CC2
InChIInChI=1S/C29H29FN2O3S/c1-29(2,3)17-31-28(33)23-15-22(26-9-6-12-36-26)27-21-16-25(35-20-8-5-7-19(30)14-20)24(34-4)13-18(21)10-11-32(23)27/h5-9,12-16H,10-11,17H2,1-4H3,(H,31,33)
InChIKeyQSUUUIYRQVJXJP-UHFFFAOYSA-N
MW504.63 g/mol
LogP7.16
Rot. Bonds6

About N-(2,2-dimethylpropyl)-9-(3-fluorophenoxy)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide

N-(2,2-dimethylpropyl)-9-(3-fluorophenoxy)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide (PubChem CID 66925945) has the molecular formula C29H29FN2O3S and a molecular weight of 504.63 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-9-(3-fluorophenoxy)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-9-(3-fluorophenoxy)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide
PubChem CID66925945
Molecular FormulaC29H29FN2O3S
Molecular Weight504.63 g/mol
Exact Mass504.19
IUPAC NameN-(2,2-dimethylpropyl)-9-(3-fluorophenoxy)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide
SMILESCOc1cc2c(cc1Oc1cccc(F)c1)-c1c(-c3cccs3)cc(C(=O)NCC(C)(C)C)n1CC2
InChIInChI=1S/C29H29FN2O3S/c1-29(2,3)17-31-28(33)23-15-22(26-9-6-12-36-26)27-21-16-25(35-20-8-5-7-19(30)14-20)24(34-4)13-18(21)10-11-32(23)27/h5-9,12-16H,10-11,17H2,1-4H3,(H,31,33)
InChIKeyQSUUUIYRQVJXJP-UHFFFAOYSA-N
XLogP7.16
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-9-(3-fluorophenoxy)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide?
The IUPAC name of N-(2,2-dimethylpropyl)-9-(3-fluorophenoxy)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide (CID 66925945) is N-(2,2-dimethylpropyl)-9-(3-fluorophenoxy)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide.
What is the SMILES notation for N-(2,2-dimethylpropyl)-9-(3-fluorophenoxy)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide?
The canonical SMILES for N-(2,2-dimethylpropyl)-9-(3-fluorophenoxy)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide is COc1cc2c(cc1Oc1cccc(F)c1)-c1c(-c3cccs3)cc(C(=O)NCC(C)(C)C)n1CC2.
What is the InChIKey of N-(2,2-dimethylpropyl)-9-(3-fluorophenoxy)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide?
The InChIKey is QSUUUIYRQVJXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN2O3S/c1-29(2,3)17-31-28(33)23-15-22(26-9-6-12-36-26)27-21-16-25(35-20-8-5-7-19(30)14-20)24(34-4)13-18(21)10-11-32(23)27/h5-9,12-16H,10-11,17H2,1-4H3,(H,31,33).
What are the key properties of N-(2,2-dimethylpropyl)-9-(3-fluorophenoxy)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide?
N-(2,2-dimethylpropyl)-9-(3-fluorophenoxy)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide has a molecular weight of 504.63 g/mol, XLogP of 7.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-9-(3-fluorophenoxy)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide is sourced from PubChem (CID 66925945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).