4-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(pyridin-2-ylmethyl)butanamide

C27H26N4O5 — CID 99984692

IUPAC4-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(pyridin-2-ylmethyl)butanamide
SMILESCOc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)NCc3ccccn3)[C@H]21
InChIInChI=1S/C27H26N4O5/c1-35-21-13-12-19-23(24(21)36-2)27(34)31-20-10-4-3-9-18(20)26(33)30(25(19)31)15-7-11-22(32)29-16-17-8-5-6-14-28-17/h3-6,8-10,12-14,25H,7,11,15-16H2,1-2H3,(H,29,32)/t25-/m0/s1
InChIKeyKWJDLGGKMNRLIR-VWLOTQADSA-N
MW486.53 g/mol
LogP3.31
Rot. Bonds8

About 4-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(pyridin-2-ylmethyl)butanamide

4-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(pyridin-2-ylmethyl)butanamide (PubChem CID 99984692) has the molecular formula C27H26N4O5 and a molecular weight of 486.53 g/mol. Its IUPAC name is 4-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(pyridin-2-ylmethyl)butanamide.

Molecular Properties

Compound Name4-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(pyridin-2-ylmethyl)butanamide
PubChem CID99984692
Molecular FormulaC27H26N4O5
Molecular Weight486.53 g/mol
Exact Mass486.19
IUPAC Name4-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(pyridin-2-ylmethyl)butanamide
SMILESCOc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)NCc3ccccn3)[C@H]21
InChIInChI=1S/C27H26N4O5/c1-35-21-13-12-19-23(24(21)36-2)27(34)31-20-10-4-3-9-18(20)26(33)30(25(19)31)15-7-11-22(32)29-16-17-8-5-6-14-28-17/h3-6,8-10,12-14,25H,7,11,15-16H2,1-2H3,(H,29,32)/t25-/m0/s1
InChIKeyKWJDLGGKMNRLIR-VWLOTQADSA-N
XLogP3.31
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(2-methoxyethyl)butanamide
CID 91637645
3-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-benzylpropanamide
CID 99995857
6-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(3-methoxypropyl)hexanamide
CID 99991857
6-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(3-methoxypropyl)hexanamide
CID 91637699
2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-pyridin-2-ylacetamide
CID 102565073
3-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-propan-2-ylpropanamide
CID 91637376
9,10-dimethoxy-6-(4-morpholin-4-yl-4-oxobutyl)-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
CID 91638242
2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 91636532
2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-prop-2-enylacetamide
CID 99987284
9,10-dimethoxy-6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
CID 127252859
3-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 99985149
methyl 2-[[2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetyl]amino]acetate
CID 91637627

Frequently Asked Questions

What is the IUPAC name of 4-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(pyridin-2-ylmethyl)butanamide?
The IUPAC name of 4-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(pyridin-2-ylmethyl)butanamide (CID 99984692) is 4-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(pyridin-2-ylmethyl)butanamide.
What is the SMILES notation for 4-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(pyridin-2-ylmethyl)butanamide?
The canonical SMILES for 4-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(pyridin-2-ylmethyl)butanamide is COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)NCc3ccccn3)[C@H]21.
What is the InChIKey of 4-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(pyridin-2-ylmethyl)butanamide?
The InChIKey is KWJDLGGKMNRLIR-VWLOTQADSA-N. The full InChI is InChI=1S/C27H26N4O5/c1-35-21-13-12-19-23(24(21)36-2)27(34)31-20-10-4-3-9-18(20)26(33)30(25(19)31)15-7-11-22(32)29-16-17-8-5-6-14-28-17/h3-6,8-10,12-14,25H,7,11,15-16H2,1-2H3,(H,29,32)/t25-/m0/s1.
What are the key properties of 4-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(pyridin-2-ylmethyl)butanamide?
4-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(pyridin-2-ylmethyl)butanamide has a molecular weight of 486.53 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(pyridin-2-ylmethyl)butanamide is sourced from PubChem (CID 99984692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).