1-[3-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]-3a,4-dihydro-3H-[1,2]oxazolo[4,3-c]quinolin-5-yl]ethanone

C28H30N4O2 — CID 58787059

IUPAC1-[3-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]-3a,4-dihydro-3H-[1,2]oxazolo[4,3-c]quinolin-5-yl]ethanone
SMILESCC(=O)N1CC2C(=NOC2CN2CCN(Cc3ccc4ccccc4c3)CC2)c2ccccc21
InChIInChI=1S/C28H30N4O2/c1-20(33)32-18-25-27(34-29-28(25)24-8-4-5-9-26(24)32)19-31-14-12-30(13-15-31)17-21-10-11-22-6-2-3-7-23(22)16-21/h2-11,16,25,27H,12-15,17-19H2,1H3
InChIKeyYUUWVYHGYCHHGL-UHFFFAOYSA-N
MW454.57 g/mol
LogP3.74
Rot. Bonds4

About 1-[3-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]-3a,4-dihydro-3H-[1,2]oxazolo[4,3-c]quinolin-5-yl]ethanone

1-[3-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]-3a,4-dihydro-3H-[1,2]oxazolo[4,3-c]quinolin-5-yl]ethanone (PubChem CID 58787059) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 1-[3-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]-3a,4-dihydro-3H-[1,2]oxazolo[4,3-c]quinolin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]-3a,4-dihydro-3H-[1,2]oxazolo[4,3-c]quinolin-5-yl]ethanone
PubChem CID58787059
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC Name1-[3-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]-3a,4-dihydro-3H-[1,2]oxazolo[4,3-c]quinolin-5-yl]ethanone
SMILESCC(=O)N1CC2C(=NOC2CN2CCN(Cc3ccc4ccccc4c3)CC2)c2ccccc21
InChIInChI=1S/C28H30N4O2/c1-20(33)32-18-25-27(34-29-28(25)24-8-4-5-9-26(24)32)19-31-14-12-30(13-15-31)17-21-10-11-22-6-2-3-7-23(22)16-21/h2-11,16,25,27H,12-15,17-19H2,1H3
InChIKeyYUUWVYHGYCHHGL-UHFFFAOYSA-N
XLogP3.74
TPSA48.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]-3a,4-dihydro-3H-[1,2]oxazolo[4,3-c]quinolin-5-yl]ethanone?
The IUPAC name of 1-[3-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]-3a,4-dihydro-3H-[1,2]oxazolo[4,3-c]quinolin-5-yl]ethanone (CID 58787059) is 1-[3-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]-3a,4-dihydro-3H-[1,2]oxazolo[4,3-c]quinolin-5-yl]ethanone.
What is the SMILES notation for 1-[3-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]-3a,4-dihydro-3H-[1,2]oxazolo[4,3-c]quinolin-5-yl]ethanone?
The canonical SMILES for 1-[3-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]-3a,4-dihydro-3H-[1,2]oxazolo[4,3-c]quinolin-5-yl]ethanone is CC(=O)N1CC2C(=NOC2CN2CCN(Cc3ccc4ccccc4c3)CC2)c2ccccc21.
What is the InChIKey of 1-[3-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]-3a,4-dihydro-3H-[1,2]oxazolo[4,3-c]quinolin-5-yl]ethanone?
The InChIKey is YUUWVYHGYCHHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-20(33)32-18-25-27(34-29-28(25)24-8-4-5-9-26(24)32)19-31-14-12-30(13-15-31)17-21-10-11-22-6-2-3-7-23(22)16-21/h2-11,16,25,27H,12-15,17-19H2,1H3.
What are the key properties of 1-[3-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]-3a,4-dihydro-3H-[1,2]oxazolo[4,3-c]quinolin-5-yl]ethanone?
1-[3-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]-3a,4-dihydro-3H-[1,2]oxazolo[4,3-c]quinolin-5-yl]ethanone has a molecular weight of 454.57 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]-3a,4-dihydro-3H-[1,2]oxazolo[4,3-c]quinolin-5-yl]ethanone is sourced from PubChem (CID 58787059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).