[1-[[hexanoyl-[[6-[2-(2H-tetrazol-5-yl)phenyl]naphthalen-2-yl]methyl]amino]methyl]cyclopentyl] hydrogen carbonate

C31H35N5O4 — CID 67699345

IUPAC[1-[[hexanoyl-[[6-[2-(2H-tetrazol-5-yl)phenyl]naphthalen-2-yl]methyl]amino]methyl]cyclopentyl] hydrogen carbonate
SMILESCCCCCC(=O)N(Cc1ccc2cc(-c3ccccc3-c3nn[nH]n3)ccc2c1)CC1(OC(=O)O)CCCC1
InChIInChI=1S/C31H35N5O4/c1-2-3-4-11-28(37)36(21-31(40-30(38)39)16-7-8-17-31)20-22-12-13-24-19-25(15-14-23(24)18-22)26-9-5-6-10-27(26)29-32-34-35-33-29/h5-6,9-10,12-15,18-19H,2-4,7-8,11,16-17,20-21H2,1H3,(H,38,39)(H,32,33,34,35)
InChIKeyLFEZSBGVSBYHJC-UHFFFAOYSA-N
MW541.65 g/mol
LogP6.60
Rot. Bonds11

About [1-[[hexanoyl-[[6-[2-(2H-tetrazol-5-yl)phenyl]naphthalen-2-yl]methyl]amino]methyl]cyclopentyl] hydrogen carbonate

[1-[[hexanoyl-[[6-[2-(2H-tetrazol-5-yl)phenyl]naphthalen-2-yl]methyl]amino]methyl]cyclopentyl] hydrogen carbonate (PubChem CID 67699345) has the molecular formula C31H35N5O4 and a molecular weight of 541.65 g/mol. Its IUPAC name is [1-[[hexanoyl-[[6-[2-(2H-tetrazol-5-yl)phenyl]naphthalen-2-yl]methyl]amino]methyl]cyclopentyl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[[hexanoyl-[[6-[2-(2H-tetrazol-5-yl)phenyl]naphthalen-2-yl]methyl]amino]methyl]cyclopentyl] hydrogen carbonate
PubChem CID67699345
Molecular FormulaC31H35N5O4
Molecular Weight541.65 g/mol
Exact Mass541.27
IUPAC Name[1-[[hexanoyl-[[6-[2-(2H-tetrazol-5-yl)phenyl]naphthalen-2-yl]methyl]amino]methyl]cyclopentyl] hydrogen carbonate
SMILESCCCCCC(=O)N(Cc1ccc2cc(-c3ccccc3-c3nn[nH]n3)ccc2c1)CC1(OC(=O)O)CCCC1
InChIInChI=1S/C31H35N5O4/c1-2-3-4-11-28(37)36(21-31(40-30(38)39)16-7-8-17-31)20-22-12-13-24-19-25(15-14-23(24)18-22)26-9-5-6-10-27(26)29-32-34-35-33-29/h5-6,9-10,12-15,18-19H,2-4,7-8,11,16-17,20-21H2,1H3,(H,38,39)(H,32,33,34,35)
InChIKeyLFEZSBGVSBYHJC-UHFFFAOYSA-N
XLogP6.60
TPSA121.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.65
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-[[hexanoyl-[[6-[2-(2H-tetrazol-5-yl)phenyl]naphthalen-2-yl]methyl]amino]methyl]cyclopentyl] hydrogen carbonate with MolForge

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Related Compounds

2-[6-[[butanoyl-[(1-carboxyoxycyclopentyl)methyl]amino]methyl]naphthalen-2-yl]benzoic acid
CID 67699224
ethyl [1-[[pentanoyl-[[2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl]amino]methyl]cyclopentyl] carbonate
CID 67696931
[1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl-butanoylamino]methyl]cyclopentyl] hydrogen carbonate
CID 67697383
[1-[[[6-(2-cyanophenyl)naphthalen-2-yl]methyl-pentanoylamino]methyl]cyclopentyl] ethyl carbonate
CID 67699783
1-[4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-4-oxobutyl]cyclopentane-1-carboxylic acid
CID 54193068
[1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl-butanoylamino]methyl]cyclopentyl] ethyl carbonate
CID 67697779
[1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1H-indol-5-yl]methyl-cyclopropyloxycarbonylamino]methyl]cyclopentyl] hydrogen carbonate
CID 67698152
1-[pentanoyl-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]amino]cyclohexane-1-carboxylic acid
CID 19960391
(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
CID 87259889
[1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzothiophen-5-yl]methyl-(cyclopentanecarbonyl)amino]methyl]cyclopentyl] hydrogen carbonate
CID 67698198
3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid;hydrobromide
CID 175023269
(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid;trihydrate
CID 66677523

Frequently Asked Questions

What is the IUPAC name of [1-[[hexanoyl-[[6-[2-(2H-tetrazol-5-yl)phenyl]naphthalen-2-yl]methyl]amino]methyl]cyclopentyl] hydrogen carbonate?
The IUPAC name of [1-[[hexanoyl-[[6-[2-(2H-tetrazol-5-yl)phenyl]naphthalen-2-yl]methyl]amino]methyl]cyclopentyl] hydrogen carbonate (CID 67699345) is [1-[[hexanoyl-[[6-[2-(2H-tetrazol-5-yl)phenyl]naphthalen-2-yl]methyl]amino]methyl]cyclopentyl] hydrogen carbonate.
What is the SMILES notation for [1-[[hexanoyl-[[6-[2-(2H-tetrazol-5-yl)phenyl]naphthalen-2-yl]methyl]amino]methyl]cyclopentyl] hydrogen carbonate?
The canonical SMILES for [1-[[hexanoyl-[[6-[2-(2H-tetrazol-5-yl)phenyl]naphthalen-2-yl]methyl]amino]methyl]cyclopentyl] hydrogen carbonate is CCCCCC(=O)N(Cc1ccc2cc(-c3ccccc3-c3nn[nH]n3)ccc2c1)CC1(OC(=O)O)CCCC1.
What is the InChIKey of [1-[[hexanoyl-[[6-[2-(2H-tetrazol-5-yl)phenyl]naphthalen-2-yl]methyl]amino]methyl]cyclopentyl] hydrogen carbonate?
The InChIKey is LFEZSBGVSBYHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O4/c1-2-3-4-11-28(37)36(21-31(40-30(38)39)16-7-8-17-31)20-22-12-13-24-19-25(15-14-23(24)18-22)26-9-5-6-10-27(26)29-32-34-35-33-29/h5-6,9-10,12-15,18-19H,2-4,7-8,11,16-17,20-21H2,1H3,(H,38,39)(H,32,33,34,35).
What are the key properties of [1-[[hexanoyl-[[6-[2-(2H-tetrazol-5-yl)phenyl]naphthalen-2-yl]methyl]amino]methyl]cyclopentyl] hydrogen carbonate?
[1-[[hexanoyl-[[6-[2-(2H-tetrazol-5-yl)phenyl]naphthalen-2-yl]methyl]amino]methyl]cyclopentyl] hydrogen carbonate has a molecular weight of 541.65 g/mol, XLogP of 6.60, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[hexanoyl-[[6-[2-(2H-tetrazol-5-yl)phenyl]naphthalen-2-yl]methyl]amino]methyl]cyclopentyl] hydrogen carbonate is sourced from PubChem (CID 67699345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).