(6aR)-6-[2-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione

C29H25N5O3 — CID 125431318

IUPAC(6aR)-6-[2-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
SMILESCn1c([C@@H]2CCCN2C(=O)CN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]23)nc2ccccc21
InChIInChI=1S/C29H25N5O3/c1-31-23-14-7-5-12-21(23)30-26(31)24-15-8-16-32(24)25(35)17-33-27-18-9-2-3-10-19(18)29(37)34(27)22-13-6-4-11-20(22)28(33)36/h2-7,9-14,24,27H,8,15-17H2,1H3/t24-,27+/m0/s1
InChIKeyWMUJXBRSNIZAOU-RPLLCQBOSA-N
MW491.55 g/mol
LogP4.05
Rot. Bonds3

About (6aR)-6-[2-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione

(6aR)-6-[2-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione (PubChem CID 125431318) has the molecular formula C29H25N5O3 and a molecular weight of 491.55 g/mol. Its IUPAC name is (6aR)-6-[2-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione.

Molecular Properties

Compound Name(6aR)-6-[2-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
PubChem CID125431318
Molecular FormulaC29H25N5O3
Molecular Weight491.55 g/mol
Exact Mass491.20
IUPAC Name(6aR)-6-[2-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
SMILESCn1c([C@@H]2CCCN2C(=O)CN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]23)nc2ccccc21
InChIInChI=1S/C29H25N5O3/c1-31-23-14-7-5-12-21(23)30-26(31)24-15-8-16-32(24)25(35)17-33-27-18-9-2-3-10-19(18)29(37)34(27)22-13-6-4-11-20(22)28(33)36/h2-7,9-14,24,27H,8,15-17H2,1H3/t24-,27+/m0/s1
InChIKeyWMUJXBRSNIZAOU-RPLLCQBOSA-N
XLogP4.05
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6aR)-6-[2-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione?
The IUPAC name of (6aR)-6-[2-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione (CID 125431318) is (6aR)-6-[2-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione.
What is the SMILES notation for (6aR)-6-[2-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione?
The canonical SMILES for (6aR)-6-[2-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione is Cn1c([C@@H]2CCCN2C(=O)CN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]23)nc2ccccc21.
What is the InChIKey of (6aR)-6-[2-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione?
The InChIKey is WMUJXBRSNIZAOU-RPLLCQBOSA-N. The full InChI is InChI=1S/C29H25N5O3/c1-31-23-14-7-5-12-21(23)30-26(31)24-15-8-16-32(24)25(35)17-33-27-18-9-2-3-10-19(18)29(37)34(27)22-13-6-4-11-20(22)28(33)36/h2-7,9-14,24,27H,8,15-17H2,1H3/t24-,27+/m0/s1.
What are the key properties of (6aR)-6-[2-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione?
(6aR)-6-[2-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione has a molecular weight of 491.55 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-6-[2-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione is sourced from PubChem (CID 125431318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).