2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(pyridin-3-ylmethyl)acetamide

C25H22N4O5 — CID 91636532

IUPAC2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(pyridin-3-ylmethyl)acetamide
SMILESCOc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCc3cccnc3)C21
InChIInChI=1S/C25H22N4O5/c1-33-19-10-9-17-21(22(19)34-2)25(32)29-18-8-4-3-7-16(18)24(31)28(23(17)29)14-20(30)27-13-15-6-5-11-26-12-15/h3-12,23H,13-14H2,1-2H3,(H,27,30)
InChIKeyHUJBCAUYJYQMPY-UHFFFAOYSA-N
MW458.47 g/mol
LogP2.53
Rot. Bonds6

About 2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(pyridin-3-ylmethyl)acetamide

2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 91636532) has the molecular formula C25H22N4O5 and a molecular weight of 458.47 g/mol. Its IUPAC name is 2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(pyridin-3-ylmethyl)acetamide
PubChem CID91636532
Molecular FormulaC25H22N4O5
Molecular Weight458.47 g/mol
Exact Mass458.16
IUPAC Name2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(pyridin-3-ylmethyl)acetamide
SMILESCOc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCc3cccnc3)C21
InChIInChI=1S/C25H22N4O5/c1-33-19-10-9-17-21(22(19)34-2)25(32)29-18-8-4-3-7-16(18)24(31)28(23(17)29)14-20(30)27-13-15-6-5-11-26-12-15/h3-12,23H,13-14H2,1-2H3,(H,27,30)
InChIKeyHUJBCAUYJYQMPY-UHFFFAOYSA-N
XLogP2.53
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(pyridin-3-ylmethyl)acetamide (CID 91636532) is 2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(pyridin-3-ylmethyl)acetamide is COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCc3cccnc3)C21.
What is the InChIKey of 2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is HUJBCAUYJYQMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O5/c1-33-19-10-9-17-21(22(19)34-2)25(32)29-18-8-4-3-7-16(18)24(31)28(23(17)29)14-20(30)27-13-15-6-5-11-26-12-15/h3-12,23H,13-14H2,1-2H3,(H,27,30).
What are the key properties of 2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(pyridin-3-ylmethyl)acetamide?
2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 458.47 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 91636532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).