3-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-benzo[g]quinazoline-2,4-dione

C28H29N3O4 — CID 21308975

IUPAC3-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-benzo[g]quinazoline-2,4-dione
SMILESCOc1cccc2c1[C@@H]1CN(CCCCn3c(=O)[nH]c4cc5ccccc5cc4c3=O)C[C@@H]1CO2
InChIInChI=1S/C28H29N3O4/c1-34-24-9-6-10-25-26(24)22-16-30(15-20(22)17-35-25)11-4-5-12-31-27(32)21-13-18-7-2-3-8-19(18)14-23(21)29-28(31)33/h2-3,6-10,13-14,20,22H,4-5,11-12,15-17H2,1H3,(H,29,33)/t20-,22-/m1/s1
InChIKeyWLIROSWBOLBFLP-IFMALSPDSA-N
MW471.56 g/mol
LogP3.74
Rot. Bonds6

About 3-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-benzo[g]quinazoline-2,4-dione

3-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-benzo[g]quinazoline-2,4-dione (PubChem CID 21308975) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is 3-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-benzo[g]quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-benzo[g]quinazoline-2,4-dione
PubChem CID21308975
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Name3-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-benzo[g]quinazoline-2,4-dione
SMILESCOc1cccc2c1[C@@H]1CN(CCCCn3c(=O)[nH]c4cc5ccccc5cc4c3=O)C[C@@H]1CO2
InChIInChI=1S/C28H29N3O4/c1-34-24-9-6-10-25-26(24)22-16-30(15-20(22)17-35-25)11-4-5-12-31-27(32)21-13-18-7-2-3-8-19(18)14-23(21)29-28(31)33/h2-3,6-10,13-14,20,22H,4-5,11-12,15-17H2,1H3,(H,29,33)/t20-,22-/m1/s1
InChIKeyWLIROSWBOLBFLP-IFMALSPDSA-N
XLogP3.74
TPSA76.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-benzo[g]quinazoline-2,4-dione?
The IUPAC name of 3-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-benzo[g]quinazoline-2,4-dione (CID 21308975) is 3-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-benzo[g]quinazoline-2,4-dione.
What is the SMILES notation for 3-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-benzo[g]quinazoline-2,4-dione?
The canonical SMILES for 3-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-benzo[g]quinazoline-2,4-dione is COc1cccc2c1[C@@H]1CN(CCCCn3c(=O)[nH]c4cc5ccccc5cc4c3=O)C[C@@H]1CO2.
What is the InChIKey of 3-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-benzo[g]quinazoline-2,4-dione?
The InChIKey is WLIROSWBOLBFLP-IFMALSPDSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-34-24-9-6-10-25-26(24)22-16-30(15-20(22)17-35-25)11-4-5-12-31-27(32)21-13-18-7-2-3-8-19(18)14-23(21)29-28(31)33/h2-3,6-10,13-14,20,22H,4-5,11-12,15-17H2,1H3,(H,29,33)/t20-,22-/m1/s1.
What are the key properties of 3-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-benzo[g]quinazoline-2,4-dione?
3-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-benzo[g]quinazoline-2,4-dione has a molecular weight of 471.56 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-benzo[g]quinazoline-2,4-dione is sourced from PubChem (CID 21308975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).