N-[2-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]propanamide

C31H37N3O4S — CID 123778546

IUPACN-[2-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]propanamide
SMILESCCC(=O)NC1CC2CN(C(=O)c3cc(-c4cccs4)c4n3CCc3cc(OC)c(OC(C)C)cc3-4)CC2C1
InChIInChI=1S/C31H37N3O4S/c1-5-29(35)32-22-11-20-16-33(17-21(20)12-22)31(36)25-14-24(28-7-6-10-39-28)30-23-15-27(38-18(2)3)26(37-4)13-19(23)8-9-34(25)30/h6-7,10,13-15,18,20-22H,5,8-9,11-12,16-17H2,1-4H3,(H,32,35)
InChIKeyKHBIXQJEZLKMCF-UHFFFAOYSA-N
MW547.72 g/mol
LogP5.61
Rot. Bonds7

About N-[2-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]propanamide

N-[2-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]propanamide (PubChem CID 123778546) has the molecular formula C31H37N3O4S and a molecular weight of 547.72 g/mol. Its IUPAC name is N-[2-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]propanamide.

Molecular Properties

Compound NameN-[2-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]propanamide
PubChem CID123778546
Molecular FormulaC31H37N3O4S
Molecular Weight547.72 g/mol
Exact Mass547.25
IUPAC NameN-[2-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]propanamide
SMILESCCC(=O)NC1CC2CN(C(=O)c3cc(-c4cccs4)c4n3CCc3cc(OC)c(OC(C)C)cc3-4)CC2C1
InChIInChI=1S/C31H37N3O4S/c1-5-29(35)32-22-11-20-16-33(17-21(20)12-22)31(36)25-14-24(28-7-6-10-39-28)30-23-15-27(38-18(2)3)26(37-4)13-19(23)8-9-34(25)30/h6-7,10,13-15,18,20-22H,5,8-9,11-12,16-17H2,1-4H3,(H,32,35)
InChIKeyKHBIXQJEZLKMCF-UHFFFAOYSA-N
XLogP5.61
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.72
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]propanamide?
The IUPAC name of N-[2-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]propanamide (CID 123778546) is N-[2-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]propanamide.
What is the SMILES notation for N-[2-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]propanamide?
The canonical SMILES for N-[2-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]propanamide is CCC(=O)NC1CC2CN(C(=O)c3cc(-c4cccs4)c4n3CCc3cc(OC)c(OC(C)C)cc3-4)CC2C1.
What is the InChIKey of N-[2-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]propanamide?
The InChIKey is KHBIXQJEZLKMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O4S/c1-5-29(35)32-22-11-20-16-33(17-21(20)12-22)31(36)25-14-24(28-7-6-10-39-28)30-23-15-27(38-18(2)3)26(37-4)13-19(23)8-9-34(25)30/h6-7,10,13-15,18,20-22H,5,8-9,11-12,16-17H2,1-4H3,(H,32,35).
What are the key properties of N-[2-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]propanamide?
N-[2-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]propanamide has a molecular weight of 547.72 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]propanamide is sourced from PubChem (CID 123778546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).