2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]acetamide

C26H21N5O3 — CID 125433791

IUPAC2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]acetamide
SMILESC[C@H](NC(=O)CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)c1nc2ccccc2[nH]1
InChIInChI=1S/C26H21N5O3/c1-15(23-28-19-11-5-6-12-20(19)29-23)27-22(32)14-30-24-16-8-2-3-9-17(16)26(34)31(24)21-13-7-4-10-18(21)25(30)33/h2-13,15,24H,14H2,1H3,(H,27,32)(H,28,29)/t15-,24+/m0/s1
InChIKeyLRIXKRDFFFKJTR-IZHWHUGBSA-N
MW451.49 g/mol
LogP3.56
Rot. Bonds4

About 2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]acetamide

2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]acetamide (PubChem CID 125433791) has the molecular formula C26H21N5O3 and a molecular weight of 451.49 g/mol. Its IUPAC name is 2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]acetamide
PubChem CID125433791
Molecular FormulaC26H21N5O3
Molecular Weight451.49 g/mol
Exact Mass451.16
IUPAC Name2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]acetamide
SMILESC[C@H](NC(=O)CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)c1nc2ccccc2[nH]1
InChIInChI=1S/C26H21N5O3/c1-15(23-28-19-11-5-6-12-20(19)29-23)27-22(32)14-30-24-16-8-2-3-9-17(16)26(34)31(24)21-13-7-4-10-18(21)25(30)33/h2-13,15,24H,14H2,1H3,(H,27,32)(H,28,29)/t15-,24+/m0/s1
InChIKeyLRIXKRDFFFKJTR-IZHWHUGBSA-N
XLogP3.56
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-propan-2-ylacetamide
CID 91638164
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]propanamide
CID 751231
2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]acetic acid
CID 99963175
4-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-propan-2-ylbutanamide
CID 99987732
6-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(2-methylpropyl)hexanamide
CID 99994661
3-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)propanamide
CID 128962924
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 18116311
2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide
CID 128962883
4-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(2-methylpropyl)butanamide
CID 91636724
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(4-oxoquinazolin-3-yl)acetamide
CID 18116306
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(cyclopropylmethylamino)acetamide;dihydrochloride
CID 119834530
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-methoxyacetamide
CID 3237629

Frequently Asked Questions

What is the IUPAC name of 2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]acetamide?
The IUPAC name of 2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]acetamide (CID 125433791) is 2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]acetamide.
What is the SMILES notation for 2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]acetamide?
The canonical SMILES for 2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]acetamide is C[C@H](NC(=O)CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]acetamide?
The InChIKey is LRIXKRDFFFKJTR-IZHWHUGBSA-N. The full InChI is InChI=1S/C26H21N5O3/c1-15(23-28-19-11-5-6-12-20(19)29-23)27-22(32)14-30-24-16-8-2-3-9-17(16)26(34)31(24)21-13-7-4-10-18(21)25(30)33/h2-13,15,24H,14H2,1H3,(H,27,32)(H,28,29)/t15-,24+/m0/s1.
What are the key properties of 2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]acetamide?
2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]acetamide has a molecular weight of 451.49 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]acetamide is sourced from PubChem (CID 125433791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).