5-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]-4,8-dioxa-3,12-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,10,13,15-pentaene

C28H28N4O2 — CID 135487972

IUPAC5-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]-4,8-dioxa-3,12-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,10,13,15-pentaene
SMILESc1ccc2cc(CN3CCN(CC4ON=C5c6cc7cc[nH]c7cc6OCC54)CC3)ccc2c1
InChIInChI=1S/C28H28N4O2/c1-2-4-21-13-19(5-6-20(21)3-1)16-31-9-11-32(12-10-31)17-27-24-18-33-26-15-25-22(7-8-29-25)14-23(26)28(24)30-34-27/h1-8,13-15,24,27,29H,9-12,16-18H2
InChIKeyIEKLFJJOPKGCDI-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.25
Rot. Bonds4

About 5-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]-4,8-dioxa-3,12-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,10,13,15-pentaene

5-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]-4,8-dioxa-3,12-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,10,13,15-pentaene (PubChem CID 135487972) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 5-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]-4,8-dioxa-3,12-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,10,13,15-pentaene.

Molecular Properties

Compound Name5-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]-4,8-dioxa-3,12-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,10,13,15-pentaene
PubChem CID135487972
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name5-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]-4,8-dioxa-3,12-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,10,13,15-pentaene
SMILESc1ccc2cc(CN3CCN(CC4ON=C5c6cc7cc[nH]c7cc6OCC54)CC3)ccc2c1
InChIInChI=1S/C28H28N4O2/c1-2-4-21-13-19(5-6-20(21)3-1)16-31-9-11-32(12-10-31)17-27-24-18-33-26-15-25-22(7-8-29-25)14-23(26)28(24)30-34-27/h1-8,13-15,24,27,29H,9-12,16-18H2
InChIKeyIEKLFJJOPKGCDI-UHFFFAOYSA-N
XLogP4.25
TPSA53.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-ol
CID 135890980
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
2-[5-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-4,8-dioxa-3,12-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,10,13,15-pentaen-12-yl]ethanol
CID 10458128
6-(1H-indol-6-yl)-1-(naphthalen-2-ylmethyl)indole
CID 56851732
5-[(4-methylpiperidin-1-yl)methyl]-1H-indole
CID 90949338
5-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-1H-indole
CID 77090131
1-(naphthalen-2-ylmethyl)-4-pyridin-2-ylpiperazine
CID 764826
5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1H-indole
CID 56895741
4-methyl-1-(naphthalen-2-ylmethyl)piperidine
CID 15153361
N-methyl-1-(naphthalen-2-ylmethyl)piperidin-4-amine;hydrochloride
CID 119923658
N,N,N'-trimethyl-N'-[3-[[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-yl]ethane-1,2-diamine
CID 73087193
6-[2-(1-benzylpiperidin-4-yl)ethyl]-1H-indole
CID 174880167

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]-4,8-dioxa-3,12-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,10,13,15-pentaene?
The IUPAC name of 5-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]-4,8-dioxa-3,12-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,10,13,15-pentaene (CID 135487972) is 5-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]-4,8-dioxa-3,12-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,10,13,15-pentaene.
What is the SMILES notation for 5-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]-4,8-dioxa-3,12-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,10,13,15-pentaene?
The canonical SMILES for 5-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]-4,8-dioxa-3,12-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,10,13,15-pentaene is c1ccc2cc(CN3CCN(CC4ON=C5c6cc7cc[nH]c7cc6OCC54)CC3)ccc2c1.
What is the InChIKey of 5-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]-4,8-dioxa-3,12-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,10,13,15-pentaene?
The InChIKey is IEKLFJJOPKGCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-2-4-21-13-19(5-6-20(21)3-1)16-31-9-11-32(12-10-31)17-27-24-18-33-26-15-25-22(7-8-29-25)14-23(26)28(24)30-34-27/h1-8,13-15,24,27,29H,9-12,16-18H2.
What are the key properties of 5-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]-4,8-dioxa-3,12-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,10,13,15-pentaene?
5-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]-4,8-dioxa-3,12-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,10,13,15-pentaene has a molecular weight of 452.56 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]-4,8-dioxa-3,12-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,10,13,15-pentaene is sourced from PubChem (CID 135487972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).