(Z)-2-[8-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethylcarbamoyl]-5-methyl-3,4-dihydro-2H-chromen-2-yl]but-2-enedioic acid

C24H30N2O6 — CID 70078338

IUPAC(Z)-2-[8-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethylcarbamoyl]-5-methyl-3,4-dihydro-2H-chromen-2-yl]but-2-enedioic acid
SMILESCc1ccc(C(=O)NCCC23CCCN2CCC3)c2c1CCC(/C(=C/C(=O)O)C(=O)O)O2
InChIInChI=1S/C24H30N2O6/c1-15-4-5-17(22(29)25-11-10-24-8-2-12-26(24)13-3-9-24)21-16(15)6-7-19(32-21)18(23(30)31)14-20(27)28/h4-5,14,19H,2-3,6-13H2,1H3,(H,25,29)(H,27,28)(H,30,31)/b18-14-
InChIKeyUBUKFTGOVQZRQA-JXAWBTAJSA-N
MW442.51 g/mol
LogP2.53
Rot. Bonds7

About (Z)-2-[8-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethylcarbamoyl]-5-methyl-3,4-dihydro-2H-chromen-2-yl]but-2-enedioic acid

(Z)-2-[8-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethylcarbamoyl]-5-methyl-3,4-dihydro-2H-chromen-2-yl]but-2-enedioic acid (PubChem CID 70078338) has the molecular formula C24H30N2O6 and a molecular weight of 442.51 g/mol. Its IUPAC name is (Z)-2-[8-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethylcarbamoyl]-5-methyl-3,4-dihydro-2H-chromen-2-yl]but-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-[8-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethylcarbamoyl]-5-methyl-3,4-dihydro-2H-chromen-2-yl]but-2-enedioic acid
PubChem CID70078338
Molecular FormulaC24H30N2O6
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Name(Z)-2-[8-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethylcarbamoyl]-5-methyl-3,4-dihydro-2H-chromen-2-yl]but-2-enedioic acid
SMILESCc1ccc(C(=O)NCCC23CCCN2CCC3)c2c1CCC(/C(=C/C(=O)O)C(=O)O)O2
InChIInChI=1S/C24H30N2O6/c1-15-4-5-17(22(29)25-11-10-24-8-2-12-26(24)13-3-9-24)21-16(15)6-7-19(32-21)18(23(30)31)14-20(27)28/h4-5,14,19H,2-3,6-13H2,1H3,(H,25,29)(H,27,28)(H,30,31)/b18-14-
InChIKeyUBUKFTGOVQZRQA-JXAWBTAJSA-N
XLogP2.53
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[8-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethylcarbamoyl]-5-methyl-3,4-dihydro-2H-chromen-2-yl]but-2-enedioic acid?
The IUPAC name of (Z)-2-[8-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethylcarbamoyl]-5-methyl-3,4-dihydro-2H-chromen-2-yl]but-2-enedioic acid (CID 70078338) is (Z)-2-[8-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethylcarbamoyl]-5-methyl-3,4-dihydro-2H-chromen-2-yl]but-2-enedioic acid.
What is the SMILES notation for (Z)-2-[8-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethylcarbamoyl]-5-methyl-3,4-dihydro-2H-chromen-2-yl]but-2-enedioic acid?
The canonical SMILES for (Z)-2-[8-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethylcarbamoyl]-5-methyl-3,4-dihydro-2H-chromen-2-yl]but-2-enedioic acid is Cc1ccc(C(=O)NCCC23CCCN2CCC3)c2c1CCC(/C(=C/C(=O)O)C(=O)O)O2.
What is the InChIKey of (Z)-2-[8-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethylcarbamoyl]-5-methyl-3,4-dihydro-2H-chromen-2-yl]but-2-enedioic acid?
The InChIKey is UBUKFTGOVQZRQA-JXAWBTAJSA-N. The full InChI is InChI=1S/C24H30N2O6/c1-15-4-5-17(22(29)25-11-10-24-8-2-12-26(24)13-3-9-24)21-16(15)6-7-19(32-21)18(23(30)31)14-20(27)28/h4-5,14,19H,2-3,6-13H2,1H3,(H,25,29)(H,27,28)(H,30,31)/b18-14-.
What are the key properties of (Z)-2-[8-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethylcarbamoyl]-5-methyl-3,4-dihydro-2H-chromen-2-yl]but-2-enedioic acid?
(Z)-2-[8-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethylcarbamoyl]-5-methyl-3,4-dihydro-2H-chromen-2-yl]but-2-enedioic acid has a molecular weight of 442.51 g/mol, XLogP of 2.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[8-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethylcarbamoyl]-5-methyl-3,4-dihydro-2H-chromen-2-yl]but-2-enedioic acid is sourced from PubChem (CID 70078338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).