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

C22H19N5O3 — CID 99994880

IUPAC2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide
SMILESO=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NCCc1cnc[nH]1
InChIInChI=1S/C22H19N5O3/c28-19(24-10-9-14-11-23-13-25-14)12-26-20-15-5-1-2-6-16(15)22(30)27(20)18-8-4-3-7-17(18)21(26)29/h1-8,11,13,20H,9-10,12H2,(H,23,25)(H,24,28)/t20-/m1/s1
InChIKeyQFMMVHRYSCJVNX-HXUWFJFHSA-N
MW401.43 g/mol
LogP1.88
Rot. Bonds5

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

2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide (PubChem CID 99994880) has the molecular formula C22H19N5O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is 2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide
PubChem CID99994880
Molecular FormulaC22H19N5O3
Molecular Weight401.43 g/mol
Exact Mass401.15
IUPAC Name2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide
SMILESO=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NCCc1cnc[nH]1
InChIInChI=1S/C22H19N5O3/c28-19(24-10-9-14-11-23-13-25-14)12-26-20-15-5-1-2-6-16(15)22(30)27(20)18-8-4-3-7-17(18)21(26)29/h1-8,11,13,20H,9-10,12H2,(H,23,25)(H,24,28)/t20-/m1/s1
InChIKeyQFMMVHRYSCJVNX-HXUWFJFHSA-N
XLogP1.88
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[2-(1H-imidazol-5-yl)ethyl]butanamide
CID 91638546
2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide
CID 128962883
2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]acetic acid
CID 99963175
2-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
CID 99992321
2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-propan-2-ylacetamide
CID 91638164
2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide
CID 125432791
3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 125433388
6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]hexanamide
CID 125429867
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetamide
CID 163068967
4-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(furan-2-yl)ethyl]butanamide
CID 99986753
2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]acetamide
CID 127254847
2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[3-(5-methoxyindol-1-yl)propyl]acetamide
CID 127253069

Frequently Asked Questions

What is the IUPAC name of 2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide?
The IUPAC name of 2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide (CID 99994880) is 2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide.
What is the SMILES notation for 2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide?
The canonical SMILES for 2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide is O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NCCc1cnc[nH]1.
What is the InChIKey of 2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide?
The InChIKey is QFMMVHRYSCJVNX-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H19N5O3/c28-19(24-10-9-14-11-23-13-25-14)12-26-20-15-5-1-2-6-16(15)22(30)27(20)18-8-4-3-7-17(18)21(26)29/h1-8,11,13,20H,9-10,12H2,(H,23,25)(H,24,28)/t20-/m1/s1.
What are the key properties of 2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide?
2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide has a molecular weight of 401.43 g/mol, XLogP of 1.88, 5 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-[2-(1H-imidazol-5-yl)ethyl]acetamide is sourced from PubChem (CID 99994880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).