2-[4-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-4-oxobutyl]benzo[de]isoquinoline-1,3-dione

C29H29N3O3 — CID 4215797

IUPAC2-[4-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-4-oxobutyl]benzo[de]isoquinoline-1,3-dione
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2C(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C29H29N3O3/c1-18-11-12-24-22(16-18)23-17-30(2)15-13-25(23)32(24)26(33)10-5-14-31-28(34)20-8-3-6-19-7-4-9-21(27(19)20)29(31)35/h3-4,6-9,11-12,16,23,25H,5,10,13-15,17H2,1-2H3
InChIKeyGUUPDMWWFXFUDR-UHFFFAOYSA-N
MW467.57 g/mol
LogP4.36
Rot. Bonds4

About 2-[4-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-4-oxobutyl]benzo[de]isoquinoline-1,3-dione

2-[4-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-4-oxobutyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 4215797) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is 2-[4-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-4-oxobutyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[4-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-4-oxobutyl]benzo[de]isoquinoline-1,3-dione
PubChem CID4215797
Molecular FormulaC29H29N3O3
Molecular Weight467.57 g/mol
Exact Mass467.22
IUPAC Name2-[4-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-4-oxobutyl]benzo[de]isoquinoline-1,3-dione
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2C(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C29H29N3O3/c1-18-11-12-24-22(16-18)23-17-30(2)15-13-25(23)32(24)26(33)10-5-14-31-28(34)20-8-3-6-19-7-4-9-21(27(19)20)29(31)35/h3-4,6-9,11-12,16,23,25H,5,10,13-15,17H2,1-2H3
InChIKeyGUUPDMWWFXFUDR-UHFFFAOYSA-N
XLogP4.36
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-4-oxobutyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[4-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-4-oxobutyl]benzo[de]isoquinoline-1,3-dione (CID 4215797) is 2-[4-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-4-oxobutyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[4-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-4-oxobutyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[4-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-4-oxobutyl]benzo[de]isoquinoline-1,3-dione is Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of 2-[4-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-4-oxobutyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is GUUPDMWWFXFUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3/c1-18-11-12-24-22(16-18)23-17-30(2)15-13-25(23)32(24)26(33)10-5-14-31-28(34)20-8-3-6-19-7-4-9-21(27(19)20)29(31)35/h3-4,6-9,11-12,16,23,25H,5,10,13-15,17H2,1-2H3.
What are the key properties of 2-[4-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-4-oxobutyl]benzo[de]isoquinoline-1,3-dione?
2-[4-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-4-oxobutyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 467.57 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-4-oxobutyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 4215797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).