ethyl 5-propan-2-yl-1-[(2-pyrrolidin-1-ylacetyl)amino]-6,7,8,9-tetrahydrofuro[2,3-c]isoquinoline-2-carboxylate

C23H31N3O4 — CID 139267451

IUPACethyl 5-propan-2-yl-1-[(2-pyrrolidin-1-ylacetyl)amino]-6,7,8,9-tetrahydrofuro[2,3-c]isoquinoline-2-carboxylate
SMILESCCOC(=O)c1oc2nc(C(C)C)c3c(c2c1NC(=O)CN1CCCC1)CCCC3
InChIInChI=1S/C23H31N3O4/c1-4-29-23(28)21-20(24-17(27)13-26-11-7-8-12-26)18-15-9-5-6-10-16(15)19(14(2)3)25-22(18)30-21/h14H,4-13H2,1-3H3,(H,24,27)
InChIKeyALQGALZERSVELF-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.04
Rot. Bonds6

About ethyl 5-propan-2-yl-1-[(2-pyrrolidin-1-ylacetyl)amino]-6,7,8,9-tetrahydrofuro[2,3-c]isoquinoline-2-carboxylate

ethyl 5-propan-2-yl-1-[(2-pyrrolidin-1-ylacetyl)amino]-6,7,8,9-tetrahydrofuro[2,3-c]isoquinoline-2-carboxylate (PubChem CID 139267451) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is ethyl 5-propan-2-yl-1-[(2-pyrrolidin-1-ylacetyl)amino]-6,7,8,9-tetrahydrofuro[2,3-c]isoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-propan-2-yl-1-[(2-pyrrolidin-1-ylacetyl)amino]-6,7,8,9-tetrahydrofuro[2,3-c]isoquinoline-2-carboxylate
PubChem CID139267451
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Nameethyl 5-propan-2-yl-1-[(2-pyrrolidin-1-ylacetyl)amino]-6,7,8,9-tetrahydrofuro[2,3-c]isoquinoline-2-carboxylate
SMILESCCOC(=O)c1oc2nc(C(C)C)c3c(c2c1NC(=O)CN1CCCC1)CCCC3
InChIInChI=1S/C23H31N3O4/c1-4-29-23(28)21-20(24-17(27)13-26-11-7-8-12-26)18-15-9-5-6-10-16(15)19(14(2)3)25-22(18)30-21/h14H,4-13H2,1-3H3,(H,24,27)
InChIKeyALQGALZERSVELF-UHFFFAOYSA-N
XLogP4.04
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-propan-2-yl-1-[(2-pyrrolidin-1-ylacetyl)amino]-6,7,8,9-tetrahydrofuro[2,3-c]isoquinoline-2-carboxylate with MolForge

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Related Compounds

ethyl 5-chloro-3-[(2-piperidin-1-ylacetyl)amino]-1-benzofuran-2-carboxylate
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ethyl 3-amino-8-(furan-2-yl)-5-oxa-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carboxylate
CID 139237019
ethyl 5-methoxy-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1-benzofuran-2-carboxylate
CID 1283491
ethyl 6-methyl-2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2792073
2-(azocan-1-yl)-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 8583845
N-(2-amino-6-methylphenyl)-2-pyrrolidin-1-ylacetamide
CID 43375431
methyl 2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 22197541
methyl 2-[[2-(azepan-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 17265547
ethyl (2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanoate
CID 95099547
2-(azocan-1-yl)-N-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 8583785
ethyl 2-[[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 22197370

Frequently Asked Questions

What is the IUPAC name of ethyl 5-propan-2-yl-1-[(2-pyrrolidin-1-ylacetyl)amino]-6,7,8,9-tetrahydrofuro[2,3-c]isoquinoline-2-carboxylate?
The IUPAC name of ethyl 5-propan-2-yl-1-[(2-pyrrolidin-1-ylacetyl)amino]-6,7,8,9-tetrahydrofuro[2,3-c]isoquinoline-2-carboxylate (CID 139267451) is ethyl 5-propan-2-yl-1-[(2-pyrrolidin-1-ylacetyl)amino]-6,7,8,9-tetrahydrofuro[2,3-c]isoquinoline-2-carboxylate.
What is the SMILES notation for ethyl 5-propan-2-yl-1-[(2-pyrrolidin-1-ylacetyl)amino]-6,7,8,9-tetrahydrofuro[2,3-c]isoquinoline-2-carboxylate?
The canonical SMILES for ethyl 5-propan-2-yl-1-[(2-pyrrolidin-1-ylacetyl)amino]-6,7,8,9-tetrahydrofuro[2,3-c]isoquinoline-2-carboxylate is CCOC(=O)c1oc2nc(C(C)C)c3c(c2c1NC(=O)CN1CCCC1)CCCC3.
What is the InChIKey of ethyl 5-propan-2-yl-1-[(2-pyrrolidin-1-ylacetyl)amino]-6,7,8,9-tetrahydrofuro[2,3-c]isoquinoline-2-carboxylate?
The InChIKey is ALQGALZERSVELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-4-29-23(28)21-20(24-17(27)13-26-11-7-8-12-26)18-15-9-5-6-10-16(15)19(14(2)3)25-22(18)30-21/h14H,4-13H2,1-3H3,(H,24,27).
What are the key properties of ethyl 5-propan-2-yl-1-[(2-pyrrolidin-1-ylacetyl)amino]-6,7,8,9-tetrahydrofuro[2,3-c]isoquinoline-2-carboxylate?
ethyl 5-propan-2-yl-1-[(2-pyrrolidin-1-ylacetyl)amino]-6,7,8,9-tetrahydrofuro[2,3-c]isoquinoline-2-carboxylate has a molecular weight of 413.52 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-propan-2-yl-1-[(2-pyrrolidin-1-ylacetyl)amino]-6,7,8,9-tetrahydrofuro[2,3-c]isoquinoline-2-carboxylate is sourced from PubChem (CID 139267451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).