3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-5-methyl-1H-quinazoline-2,4-dione

C24H27N3O3 — CID 10621309

IUPAC3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-5-methyl-1H-quinazoline-2,4-dione
SMILESCOc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cccc(C)c4c3=O)C[C@@H]21
InChIInChI=1S/C24H27N3O3/c1-15-5-3-7-20-22(15)23(28)27(24(29)25-20)12-11-26-13-16-9-10-18-17(19(16)14-26)6-4-8-21(18)30-2/h3-8,16,19H,9-14H2,1-2H3,(H,25,29)/t16-,19+/m0/s1
InChIKeyHZFDWJNIIKVQER-QFBILLFUSA-N
MW405.50 g/mol
LogP2.67
Rot. Bonds4

About 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-5-methyl-1H-quinazoline-2,4-dione

3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-5-methyl-1H-quinazoline-2,4-dione (PubChem CID 10621309) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-5-methyl-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-5-methyl-1H-quinazoline-2,4-dione
PubChem CID10621309
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-5-methyl-1H-quinazoline-2,4-dione
SMILESCOc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cccc(C)c4c3=O)C[C@@H]21
InChIInChI=1S/C24H27N3O3/c1-15-5-3-7-20-22(15)23(28)27(24(29)25-20)12-11-26-13-16-9-10-18-17(19(16)14-26)6-4-8-21(18)30-2/h3-8,16,19H,9-14H2,1-2H3,(H,25,29)/t16-,19+/m0/s1
InChIKeyHZFDWJNIIKVQER-QFBILLFUSA-N
XLogP2.67
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-5-methyl-1H-quinazoline-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-5-methyl-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-5-methyl-1H-quinazoline-2,4-dione (CID 10621309) is 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-5-methyl-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-5-methyl-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-5-methyl-1H-quinazoline-2,4-dione is COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cccc(C)c4c3=O)C[C@@H]21.
What is the InChIKey of 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-5-methyl-1H-quinazoline-2,4-dione?
The InChIKey is HZFDWJNIIKVQER-QFBILLFUSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-15-5-3-7-20-22(15)23(28)27(24(29)25-20)12-11-26-13-16-9-10-18-17(19(16)14-26)6-4-8-21(18)30-2/h3-8,16,19H,9-14H2,1-2H3,(H,25,29)/t16-,19+/m0/s1.
What are the key properties of 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-5-methyl-1H-quinazoline-2,4-dione?
3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-5-methyl-1H-quinazoline-2,4-dione has a molecular weight of 405.50 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-5-methyl-1H-quinazoline-2,4-dione is sourced from PubChem (CID 10621309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).