4-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-1,4-diazepane-1-carboxylic acid

C27H31N3O5S — CID 154384588

IUPAC4-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-1,4-diazepane-1-carboxylic acid
SMILESCOc1cc2c(cc1OC(C)C)-c1c(-c3cccs3)cc(C(=O)N3CCCN(C(=O)O)CC3)n1CC2
InChIInChI=1S/C27H31N3O5S/c1-17(2)35-23-16-19-18(14-22(23)34-3)7-10-30-21(15-20(25(19)30)24-6-4-13-36-24)26(31)28-8-5-9-29(12-11-28)27(32)33/h4,6,13-17H,5,7-12H2,1-3H3,(H,32,33)
InChIKeyLWFQUCQDIWUMHA-UHFFFAOYSA-N
MW509.63 g/mol
LogP5.06
Rot. Bonds5

About 4-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-1,4-diazepane-1-carboxylic acid

4-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-1,4-diazepane-1-carboxylic acid (PubChem CID 154384588) has the molecular formula C27H31N3O5S and a molecular weight of 509.63 g/mol. Its IUPAC name is 4-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-1,4-diazepane-1-carboxylic acid.

Molecular Properties

Compound Name4-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-1,4-diazepane-1-carboxylic acid
PubChem CID154384588
Molecular FormulaC27H31N3O5S
Molecular Weight509.63 g/mol
Exact Mass509.20
IUPAC Name4-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-1,4-diazepane-1-carboxylic acid
SMILESCOc1cc2c(cc1OC(C)C)-c1c(-c3cccs3)cc(C(=O)N3CCCN(C(=O)O)CC3)n1CC2
InChIInChI=1S/C27H31N3O5S/c1-17(2)35-23-16-19-18(14-22(23)34-3)7-10-30-21(15-20(25(19)30)24-6-4-13-36-24)26(31)28-8-5-9-29(12-11-28)27(32)33/h4,6,13-17H,5,7-12H2,1-3H3,(H,32,33)
InChIKeyLWFQUCQDIWUMHA-UHFFFAOYSA-N
XLogP5.06
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.63
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-1,4-diazepane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-1,4-diazepane-1-carboxylic acid?
The IUPAC name of 4-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-1,4-diazepane-1-carboxylic acid (CID 154384588) is 4-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-1,4-diazepane-1-carboxylic acid.
What is the SMILES notation for 4-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-1,4-diazepane-1-carboxylic acid?
The canonical SMILES for 4-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-1,4-diazepane-1-carboxylic acid is COc1cc2c(cc1OC(C)C)-c1c(-c3cccs3)cc(C(=O)N3CCCN(C(=O)O)CC3)n1CC2.
What is the InChIKey of 4-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-1,4-diazepane-1-carboxylic acid?
The InChIKey is LWFQUCQDIWUMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5S/c1-17(2)35-23-16-19-18(14-22(23)34-3)7-10-30-21(15-20(25(19)30)24-6-4-13-36-24)26(31)28-8-5-9-29(12-11-28)27(32)33/h4,6,13-17H,5,7-12H2,1-3H3,(H,32,33).
What are the key properties of 4-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-1,4-diazepane-1-carboxylic acid?
4-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-1,4-diazepane-1-carboxylic acid has a molecular weight of 509.63 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 4-(8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carbonyl)-1,4-diazepane-1-carboxylic acid is sourced from PubChem (CID 154384588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).