2-[5-[4-[[2-phenylethyl-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]butyl]amino]methyl]phenyl]tetrazol-2-yl]acetic acid;hydrochloride

C33H41ClN6O3 — CID 154620884

IUPAC2-[5-[4-[[2-phenylethyl-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]butyl]amino]methyl]phenyl]tetrazol-2-yl]acetic acid;hydrochloride
SMILESCl.O=C(O)Cn1nnc(-c2ccc(CN(CCCCOc3ccc(CN4CCCC4)cc3)CCc3ccccc3)cc2)n1
InChIInChI=1S/C33H40N6O3.ClH/c40-32(41)26-39-35-33(34-36-39)30-14-10-28(11-15-30)25-38(22-18-27-8-2-1-3-9-27)21-6-7-23-42-31-16-12-29(13-17-31)24-37-19-4-5-20-37;/h1-3,8-17H,4-7,18-26H2,(H,40,41);1H
InChIKeyCNWJXTVYYPZCGB-UHFFFAOYSA-N
MW605.18 g/mol
LogP5.35
Rot. Bonds16

About 2-[5-[4-[[2-phenylethyl-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]butyl]amino]methyl]phenyl]tetrazol-2-yl]acetic acid;hydrochloride

2-[5-[4-[[2-phenylethyl-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]butyl]amino]methyl]phenyl]tetrazol-2-yl]acetic acid;hydrochloride (PubChem CID 154620884) has the molecular formula C33H41ClN6O3 and a molecular weight of 605.18 g/mol. Its IUPAC name is 2-[5-[4-[[2-phenylethyl-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]butyl]amino]methyl]phenyl]tetrazol-2-yl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[5-[4-[[2-phenylethyl-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]butyl]amino]methyl]phenyl]tetrazol-2-yl]acetic acid;hydrochloride
PubChem CID154620884
Molecular FormulaC33H41ClN6O3
Molecular Weight605.18 g/mol
Exact Mass604.29
IUPAC Name2-[5-[4-[[2-phenylethyl-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]butyl]amino]methyl]phenyl]tetrazol-2-yl]acetic acid;hydrochloride
SMILESCl.O=C(O)Cn1nnc(-c2ccc(CN(CCCCOc3ccc(CN4CCCC4)cc3)CCc3ccccc3)cc2)n1
InChIInChI=1S/C33H40N6O3.ClH/c40-32(41)26-39-35-33(34-36-39)30-14-10-28(11-15-30)25-38(22-18-27-8-2-1-3-9-27)21-6-7-23-42-31-16-12-29(13-17-31)24-37-19-4-5-20-37;/h1-3,8-17H,4-7,18-26H2,(H,40,41);1H
InChIKeyCNWJXTVYYPZCGB-UHFFFAOYSA-N
XLogP5.35
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.18
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[[2-phenylethyl-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]butyl]amino]methyl]phenyl]tetrazol-2-yl]acetic acid;hydrochloride?
The IUPAC name of 2-[5-[4-[[2-phenylethyl-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]butyl]amino]methyl]phenyl]tetrazol-2-yl]acetic acid;hydrochloride (CID 154620884) is 2-[5-[4-[[2-phenylethyl-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]butyl]amino]methyl]phenyl]tetrazol-2-yl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[5-[4-[[2-phenylethyl-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]butyl]amino]methyl]phenyl]tetrazol-2-yl]acetic acid;hydrochloride?
The canonical SMILES for 2-[5-[4-[[2-phenylethyl-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]butyl]amino]methyl]phenyl]tetrazol-2-yl]acetic acid;hydrochloride is Cl.O=C(O)Cn1nnc(-c2ccc(CN(CCCCOc3ccc(CN4CCCC4)cc3)CCc3ccccc3)cc2)n1.
What is the InChIKey of 2-[5-[4-[[2-phenylethyl-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]butyl]amino]methyl]phenyl]tetrazol-2-yl]acetic acid;hydrochloride?
The InChIKey is CNWJXTVYYPZCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O3.ClH/c40-32(41)26-39-35-33(34-36-39)30-14-10-28(11-15-30)25-38(22-18-27-8-2-1-3-9-27)21-6-7-23-42-31-16-12-29(13-17-31)24-37-19-4-5-20-37;/h1-3,8-17H,4-7,18-26H2,(H,40,41);1H.
What are the key properties of 2-[5-[4-[[2-phenylethyl-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]butyl]amino]methyl]phenyl]tetrazol-2-yl]acetic acid;hydrochloride?
2-[5-[4-[[2-phenylethyl-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]butyl]amino]methyl]phenyl]tetrazol-2-yl]acetic acid;hydrochloride has a molecular weight of 605.18 g/mol, XLogP of 5.35, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[[2-phenylethyl-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]butyl]amino]methyl]phenyl]tetrazol-2-yl]acetic acid;hydrochloride is sourced from PubChem (CID 154620884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).