4-(2,3-dimethoxy-7,9,10,11,11a,12-hexahydronaphtho[2,1-f]indolizin-6-yl)butan-2-one

C22H27NO3 — CID 11089516

IUPAC4-(2,3-dimethoxy-7,9,10,11,11a,12-hexahydronaphtho[2,1-f]indolizin-6-yl)butan-2-one
SMILESCOc1cc2cc(CCC(C)=O)c3c(c2cc1OC)CC1CCCN1C3
InChIInChI=1S/C22H27NO3/c1-14(24)6-7-15-9-16-10-21(25-2)22(26-3)12-18(16)19-11-17-5-4-8-23(17)13-20(15)19/h9-10,12,17H,4-8,11,13H2,1-3H3
InChIKeyFMOOLBLKBMPLJD-UHFFFAOYSA-N
MW353.46 g/mol
LogP3.90
Rot. Bonds5

About 4-(2,3-dimethoxy-7,9,10,11,11a,12-hexahydronaphtho[2,1-f]indolizin-6-yl)butan-2-one

4-(2,3-dimethoxy-7,9,10,11,11a,12-hexahydronaphtho[2,1-f]indolizin-6-yl)butan-2-one (PubChem CID 11089516) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 4-(2,3-dimethoxy-7,9,10,11,11a,12-hexahydronaphtho[2,1-f]indolizin-6-yl)butan-2-one.

Molecular Properties

Compound Name4-(2,3-dimethoxy-7,9,10,11,11a,12-hexahydronaphtho[2,1-f]indolizin-6-yl)butan-2-one
PubChem CID11089516
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name4-(2,3-dimethoxy-7,9,10,11,11a,12-hexahydronaphtho[2,1-f]indolizin-6-yl)butan-2-one
SMILESCOc1cc2cc(CCC(C)=O)c3c(c2cc1OC)CC1CCCN1C3
InChIInChI=1S/C22H27NO3/c1-14(24)6-7-15-9-16-10-21(25-2)22(26-3)12-18(16)19-11-17-5-4-8-23(17)13-20(15)19/h9-10,12,17H,4-8,11,13H2,1-3H3
InChIKeyFMOOLBLKBMPLJD-UHFFFAOYSA-N
XLogP3.90
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethoxy-7,9,10,11,11a,12-hexahydronaphtho[2,1-f]indolizin-6-yl)butan-2-one?
The IUPAC name of 4-(2,3-dimethoxy-7,9,10,11,11a,12-hexahydronaphtho[2,1-f]indolizin-6-yl)butan-2-one (CID 11089516) is 4-(2,3-dimethoxy-7,9,10,11,11a,12-hexahydronaphtho[2,1-f]indolizin-6-yl)butan-2-one.
What is the SMILES notation for 4-(2,3-dimethoxy-7,9,10,11,11a,12-hexahydronaphtho[2,1-f]indolizin-6-yl)butan-2-one?
The canonical SMILES for 4-(2,3-dimethoxy-7,9,10,11,11a,12-hexahydronaphtho[2,1-f]indolizin-6-yl)butan-2-one is COc1cc2cc(CCC(C)=O)c3c(c2cc1OC)CC1CCCN1C3.
What is the InChIKey of 4-(2,3-dimethoxy-7,9,10,11,11a,12-hexahydronaphtho[2,1-f]indolizin-6-yl)butan-2-one?
The InChIKey is FMOOLBLKBMPLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-14(24)6-7-15-9-16-10-21(25-2)22(26-3)12-18(16)19-11-17-5-4-8-23(17)13-20(15)19/h9-10,12,17H,4-8,11,13H2,1-3H3.
What are the key properties of 4-(2,3-dimethoxy-7,9,10,11,11a,12-hexahydronaphtho[2,1-f]indolizin-6-yl)butan-2-one?
4-(2,3-dimethoxy-7,9,10,11,11a,12-hexahydronaphtho[2,1-f]indolizin-6-yl)butan-2-one has a molecular weight of 353.46 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethoxy-7,9,10,11,11a,12-hexahydronaphtho[2,1-f]indolizin-6-yl)butan-2-one is sourced from PubChem (CID 11089516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).