(1R)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C30H30N2O5 — CID 40841951

About (1R)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1R)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 40841951) has the molecular formula C30H30N2O5 and a molecular weight of 498.58 g/mol. Its IUPAC name is (1R)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: (1R)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 40841951
• Molecular Formula: C30H30N2O5
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.22
• IUPAC Name: (1R)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: COc1cc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2cccnc2)ccc1OCCC(C)C
• InChI: InChI=1S/C30H30N2O5/c1-18(2)11-13-36-24-10-8-21(15-25(24)35-4)27-26-28(33)22-14-19(3)7-9-23(22)37-29(26)30(34)32(27)17-20-6-5-12-31-16-20/h5-10,12,14-16,18,27H,11,13,17H2,1-4H3/t27-/m1/s1
• InChIKey: RZLBRRZBIWJEQR-HHHXNRCGSA-N
• XLogP: 5.68
• TPSA: 81.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of (1R)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 40841951) is (1R)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for (1R)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for (1R)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1cc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2cccnc2)ccc1OCCC(C)C.

What is the InChIKey of (1R)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is RZLBRRZBIWJEQR-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H30N2O5/c1-18(2)11-13-36-24-10-8-21(15-25(24)35-4)27-26-28(33)22-14-19(3)7-9-23(22)37-29(26)30(34)32(27)17-20-6-5-12-31-16-20/h5-10,12,14-16,18,27H,11,13,17H2,1-4H3/t27-/m1/s1.

What are the key properties of (1R)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

(1R)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 498.58 g/mol, XLogP of 5.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 40841951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).