N-(2,2-dimethylpropyl)-8-methoxy-9-morpholin-4-yl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide

C27H33N3O3S — CID 66925728

IUPACN-(2,2-dimethylpropyl)-8-methoxy-9-morpholin-4-yl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide
SMILESCOc1cc2c(cc1N1CCOCC1)-c1c(-c3cccs3)cc(C(=O)NCC(C)(C)C)n1CC2
InChIInChI=1S/C27H33N3O3S/c1-27(2,3)17-28-26(31)22-16-20(24-6-5-13-34-24)25-19-15-21(29-9-11-33-12-10-29)23(32-4)14-18(19)7-8-30(22)25/h5-6,13-16H,7-12,17H2,1-4H3,(H,28,31)
InChIKeyRJAYTHATGSQOQJ-UHFFFAOYSA-N
MW479.65 g/mol
LogP5.06
Rot. Bonds5

About N-(2,2-dimethylpropyl)-8-methoxy-9-morpholin-4-yl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide

N-(2,2-dimethylpropyl)-8-methoxy-9-morpholin-4-yl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide (PubChem CID 66925728) has the molecular formula C27H33N3O3S and a molecular weight of 479.65 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-8-methoxy-9-morpholin-4-yl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-8-methoxy-9-morpholin-4-yl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide
PubChem CID66925728
Molecular FormulaC27H33N3O3S
Molecular Weight479.65 g/mol
Exact Mass479.22
IUPAC NameN-(2,2-dimethylpropyl)-8-methoxy-9-morpholin-4-yl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide
SMILESCOc1cc2c(cc1N1CCOCC1)-c1c(-c3cccs3)cc(C(=O)NCC(C)(C)C)n1CC2
InChIInChI=1S/C27H33N3O3S/c1-27(2,3)17-28-26(31)22-16-20(24-6-5-13-34-24)25-19-15-21(29-9-11-33-12-10-29)23(32-4)14-18(19)7-8-30(22)25/h5-6,13-16H,7-12,17H2,1-4H3,(H,28,31)
InChIKeyRJAYTHATGSQOQJ-UHFFFAOYSA-N
XLogP5.06
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.65
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-8-methoxy-9-morpholin-4-yl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide?
The IUPAC name of N-(2,2-dimethylpropyl)-8-methoxy-9-morpholin-4-yl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide (CID 66925728) is N-(2,2-dimethylpropyl)-8-methoxy-9-morpholin-4-yl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide.
What is the SMILES notation for N-(2,2-dimethylpropyl)-8-methoxy-9-morpholin-4-yl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide?
The canonical SMILES for N-(2,2-dimethylpropyl)-8-methoxy-9-morpholin-4-yl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide is COc1cc2c(cc1N1CCOCC1)-c1c(-c3cccs3)cc(C(=O)NCC(C)(C)C)n1CC2.
What is the InChIKey of N-(2,2-dimethylpropyl)-8-methoxy-9-morpholin-4-yl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide?
The InChIKey is RJAYTHATGSQOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3S/c1-27(2,3)17-28-26(31)22-16-20(24-6-5-13-34-24)25-19-15-21(29-9-11-33-12-10-29)23(32-4)14-18(19)7-8-30(22)25/h5-6,13-16H,7-12,17H2,1-4H3,(H,28,31).
What are the key properties of N-(2,2-dimethylpropyl)-8-methoxy-9-morpholin-4-yl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide?
N-(2,2-dimethylpropyl)-8-methoxy-9-morpholin-4-yl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide has a molecular weight of 479.65 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-8-methoxy-9-morpholin-4-yl-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide is sourced from PubChem (CID 66925728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).