[1-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]methyl]-6-(piperidin-4-ylamino)-2-propan-2-ylbenzimidazol-4-yl] hydrogen carbonate

C30H32N6O4 — CID 70139580

IUPAC[1-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]methyl]-6-(piperidin-4-ylamino)-2-propan-2-ylbenzimidazol-4-yl] hydrogen carbonate
SMILESCc1nc(-c2ccc3ccc(Cn4c(C(C)C)nc5c(OC(=O)O)cc(NC6CCNCC6)cc54)cc3c2)no1
InChIInChI=1S/C30H32N6O4/c1-17(2)29-34-27-25(14-24(15-26(27)39-30(37)38)33-23-8-10-31-11-9-23)36(29)16-19-4-5-20-6-7-21(13-22(20)12-19)28-32-18(3)40-35-28/h4-7,12-15,17,23,31,33H,8-11,16H2,1-3H3,(H,37,38)
InChIKeyCMDNCZQOHAYCJI-UHFFFAOYSA-N
MW540.62 g/mol
LogP5.94
Rot. Bonds7

About [1-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]methyl]-6-(piperidin-4-ylamino)-2-propan-2-ylbenzimidazol-4-yl] hydrogen carbonate

[1-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]methyl]-6-(piperidin-4-ylamino)-2-propan-2-ylbenzimidazol-4-yl] hydrogen carbonate (PubChem CID 70139580) has the molecular formula C30H32N6O4 and a molecular weight of 540.62 g/mol. Its IUPAC name is [1-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]methyl]-6-(piperidin-4-ylamino)-2-propan-2-ylbenzimidazol-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]methyl]-6-(piperidin-4-ylamino)-2-propan-2-ylbenzimidazol-4-yl] hydrogen carbonate
PubChem CID70139580
Molecular FormulaC30H32N6O4
Molecular Weight540.62 g/mol
Exact Mass540.25
IUPAC Name[1-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]methyl]-6-(piperidin-4-ylamino)-2-propan-2-ylbenzimidazol-4-yl] hydrogen carbonate
SMILESCc1nc(-c2ccc3ccc(Cn4c(C(C)C)nc5c(OC(=O)O)cc(NC6CCNCC6)cc54)cc3c2)no1
InChIInChI=1S/C30H32N6O4/c1-17(2)29-34-27-25(14-24(15-26(27)39-30(37)38)33-23-8-10-31-11-9-23)36(29)16-19-4-5-20-6-7-21(13-22(20)12-19)28-32-18(3)40-35-28/h4-7,12-15,17,23,31,33H,8-11,16H2,1-3H3,(H,37,38)
InChIKeyCMDNCZQOHAYCJI-UHFFFAOYSA-N
XLogP5.94
TPSA127.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.62
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]methyl]-6-(piperidin-4-ylamino)-2-propan-2-ylbenzimidazol-4-yl] hydrogen carbonate?
The IUPAC name of [1-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]methyl]-6-(piperidin-4-ylamino)-2-propan-2-ylbenzimidazol-4-yl] hydrogen carbonate (CID 70139580) is [1-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]methyl]-6-(piperidin-4-ylamino)-2-propan-2-ylbenzimidazol-4-yl] hydrogen carbonate.
What is the SMILES notation for [1-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]methyl]-6-(piperidin-4-ylamino)-2-propan-2-ylbenzimidazol-4-yl] hydrogen carbonate?
The canonical SMILES for [1-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]methyl]-6-(piperidin-4-ylamino)-2-propan-2-ylbenzimidazol-4-yl] hydrogen carbonate is Cc1nc(-c2ccc3ccc(Cn4c(C(C)C)nc5c(OC(=O)O)cc(NC6CCNCC6)cc54)cc3c2)no1.
What is the InChIKey of [1-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]methyl]-6-(piperidin-4-ylamino)-2-propan-2-ylbenzimidazol-4-yl] hydrogen carbonate?
The InChIKey is CMDNCZQOHAYCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O4/c1-17(2)29-34-27-25(14-24(15-26(27)39-30(37)38)33-23-8-10-31-11-9-23)36(29)16-19-4-5-20-6-7-21(13-22(20)12-19)28-32-18(3)40-35-28/h4-7,12-15,17,23,31,33H,8-11,16H2,1-3H3,(H,37,38).
What are the key properties of [1-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]methyl]-6-(piperidin-4-ylamino)-2-propan-2-ylbenzimidazol-4-yl] hydrogen carbonate?
[1-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]methyl]-6-(piperidin-4-ylamino)-2-propan-2-ylbenzimidazol-4-yl] hydrogen carbonate has a molecular weight of 540.62 g/mol, XLogP of 5.94, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]methyl]-6-(piperidin-4-ylamino)-2-propan-2-ylbenzimidazol-4-yl] hydrogen carbonate is sourced from PubChem (CID 70139580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).