2-[[2-[(1,2-dimethyl-4-oxoquinolin-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]indene-1,3-dione

C31H28N2O3 — CID 23941051

IUPAC2-[[2-[(1,2-dimethyl-4-oxoquinolin-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]indene-1,3-dione
SMILESCc1c(CN2CCc3ccccc3C2CC2C(=O)c3ccccc3C2=O)c(=O)c2ccccc2n1C
InChIInChI=1S/C31H28N2O3/c1-19-26(31(36)24-13-7-8-14-27(24)32(19)2)18-33-16-15-20-9-3-4-10-21(20)28(33)17-25-29(34)22-11-5-6-12-23(22)30(25)35/h3-14,25,28H,15-18H2,1-2H3
InChIKeyJXPCSMQQDUXKSG-UHFFFAOYSA-N
MW476.58 g/mol
LogP5.03
Rot. Bonds4

About 2-[[2-[(1,2-dimethyl-4-oxoquinolin-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]indene-1,3-dione

2-[[2-[(1,2-dimethyl-4-oxoquinolin-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]indene-1,3-dione (PubChem CID 23941051) has the molecular formula C31H28N2O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is 2-[[2-[(1,2-dimethyl-4-oxoquinolin-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]indene-1,3-dione.

Molecular Properties

Compound Name2-[[2-[(1,2-dimethyl-4-oxoquinolin-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]indene-1,3-dione
PubChem CID23941051
Molecular FormulaC31H28N2O3
Molecular Weight476.58 g/mol
Exact Mass476.21
IUPAC Name2-[[2-[(1,2-dimethyl-4-oxoquinolin-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]indene-1,3-dione
SMILESCc1c(CN2CCc3ccccc3C2CC2C(=O)c3ccccc3C2=O)c(=O)c2ccccc2n1C
InChIInChI=1S/C31H28N2O3/c1-19-26(31(36)24-13-7-8-14-27(24)32(19)2)18-33-16-15-20-9-3-4-10-21(20)28(33)17-25-29(34)22-11-5-6-12-23(22)30(25)35/h3-14,25,28H,15-18H2,1-2H3
InChIKeyJXPCSMQQDUXKSG-UHFFFAOYSA-N
XLogP5.03
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(1,2-dimethyl-4-oxoquinolin-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]indene-1,3-dione?
The IUPAC name of 2-[[2-[(1,2-dimethyl-4-oxoquinolin-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]indene-1,3-dione (CID 23941051) is 2-[[2-[(1,2-dimethyl-4-oxoquinolin-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]indene-1,3-dione.
What is the SMILES notation for 2-[[2-[(1,2-dimethyl-4-oxoquinolin-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]indene-1,3-dione?
The canonical SMILES for 2-[[2-[(1,2-dimethyl-4-oxoquinolin-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]indene-1,3-dione is Cc1c(CN2CCc3ccccc3C2CC2C(=O)c3ccccc3C2=O)c(=O)c2ccccc2n1C.
What is the InChIKey of 2-[[2-[(1,2-dimethyl-4-oxoquinolin-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]indene-1,3-dione?
The InChIKey is JXPCSMQQDUXKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O3/c1-19-26(31(36)24-13-7-8-14-27(24)32(19)2)18-33-16-15-20-9-3-4-10-21(20)28(33)17-25-29(34)22-11-5-6-12-23(22)30(25)35/h3-14,25,28H,15-18H2,1-2H3.
What are the key properties of 2-[[2-[(1,2-dimethyl-4-oxoquinolin-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]indene-1,3-dione?
2-[[2-[(1,2-dimethyl-4-oxoquinolin-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]indene-1,3-dione has a molecular weight of 476.58 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(1,2-dimethyl-4-oxoquinolin-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]indene-1,3-dione is sourced from PubChem (CID 23941051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).