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

C21H23N5O3 — CID 10582624

IUPAC3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-1H-pteridine-2,4-dione
SMILESCOc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4nccnc4c3=O)C[C@@H]21
InChIInChI=1S/C21H23N5O3/c1-29-17-4-2-3-14-15(17)6-5-13-11-25(12-16(13)14)9-10-26-20(27)18-19(24-21(26)28)23-8-7-22-18/h2-4,7-8,13,16H,5-6,9-12H2,1H3,(H,23,24,28)/t13-,16+/m0/s1
InChIKeyHTYVDYLLKXEKSL-XJKSGUPXSA-N
MW393.45 g/mol
LogP1.15
Rot. Bonds4

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

3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-1H-pteridine-2,4-dione (PubChem CID 10582624) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-1H-pteridine-2,4-dione.

Molecular Properties

Compound Name3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-1H-pteridine-2,4-dione
PubChem CID10582624
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-1H-pteridine-2,4-dione
SMILESCOc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4nccnc4c3=O)C[C@@H]21
InChIInChI=1S/C21H23N5O3/c1-29-17-4-2-3-14-15(17)6-5-13-11-25(12-16(13)14)9-10-26-20(27)18-19(24-21(26)28)23-8-7-22-18/h2-4,7-8,13,16H,5-6,9-12H2,1H3,(H,23,24,28)/t13-,16+/m0/s1
InChIKeyHTYVDYLLKXEKSL-XJKSGUPXSA-N
XLogP1.15
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-1H-pteridine-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]-1H-pteridine-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]-1H-pteridine-2,4-dione (CID 10582624) is 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-1H-pteridine-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]-1H-pteridine-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]-1H-pteridine-2,4-dione is COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4nccnc4c3=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]-1H-pteridine-2,4-dione?
The InChIKey is HTYVDYLLKXEKSL-XJKSGUPXSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-29-17-4-2-3-14-15(17)6-5-13-11-25(12-16(13)14)9-10-26-20(27)18-19(24-21(26)28)23-8-7-22-18/h2-4,7-8,13,16H,5-6,9-12H2,1H3,(H,23,24,28)/t13-,16+/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]-1H-pteridine-2,4-dione?
3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-1H-pteridine-2,4-dione has a molecular weight of 393.45 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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]-1H-pteridine-2,4-dione is sourced from PubChem (CID 10582624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).