3-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-ol

C26H27N3O3 — CID 135890980

IUPAC3-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-ol
SMILESOc1ccc2c(c1)OCC1C2=NOC1CN1CCN(Cc2ccc3ccccc3c2)CC1
InChIInChI=1S/C26H27N3O3/c30-21-7-8-22-24(14-21)31-17-23-25(32-27-26(22)23)16-29-11-9-28(10-12-29)15-18-5-6-19-3-1-2-4-20(19)13-18/h1-8,13-14,23,25,30H,9-12,15-17H2
InChIKeyLTURKGQSUHHBBW-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.47
Rot. Bonds4

About 3-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-ol

3-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-ol (PubChem CID 135890980) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is 3-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-ol.

Molecular Properties

Compound Name3-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-ol
PubChem CID135890980
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name3-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-ol
SMILESOc1ccc2c(c1)OCC1C2=NOC1CN1CCN(Cc2ccc3ccccc3c2)CC1
InChIInChI=1S/C26H27N3O3/c30-21-7-8-22-24(14-21)31-17-23-25(32-27-26(22)23)16-29-11-9-28(10-12-29)15-18-5-6-19-3-1-2-4-20(19)13-18/h1-8,13-14,23,25,30H,9-12,15-17H2
InChIKeyLTURKGQSUHHBBW-UHFFFAOYSA-N
XLogP3.47
TPSA57.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-ol?
The IUPAC name of 3-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-ol (CID 135890980) is 3-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-ol.
What is the SMILES notation for 3-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-ol?
The canonical SMILES for 3-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-ol is Oc1ccc2c(c1)OCC1C2=NOC1CN1CCN(Cc2ccc3ccccc3c2)CC1.
What is the InChIKey of 3-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-ol?
The InChIKey is LTURKGQSUHHBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3/c30-21-7-8-22-24(14-21)31-17-23-25(32-27-26(22)23)16-29-11-9-28(10-12-29)15-18-5-6-19-3-1-2-4-20(19)13-18/h1-8,13-14,23,25,30H,9-12,15-17H2.
What are the key properties of 3-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-ol?
3-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-ol has a molecular weight of 429.52 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-ol is sourced from PubChem (CID 135890980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).