[1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamic acid;hydrochloride

C33H36Cl3N7O4 — CID 70136048

IUPAC[1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamic acid;hydrochloride
SMILESCOc1ccc(-n2cnnn2)cc1C(=O)N1CC[C@](CCN2CCC(NC(=O)O)(c3ccccc3)CC2)(c2ccc(Cl)c(Cl)c2)C1.Cl
InChIInChI=1S/C33H35Cl2N7O4.ClH/c1-46-29-10-8-25(42-22-36-38-39-42)20-26(29)30(43)41-18-12-32(21-41,24-7-9-27(34)28(35)19-24)11-15-40-16-13-33(14-17-40,37-31(44)45)23-5-3-2-4-6-23;/h2-10,19-20,22,37H,11-18,21H2,1H3,(H,44,45);1H/t32-;/m0./s1
InChIKeyWQEYULHQYKFLNI-UCRKPPETSA-N
MW701.06 g/mol
LogP5.83
Rot. Bonds9

About [1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamic acid;hydrochloride

[1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamic acid;hydrochloride (PubChem CID 70136048) has the molecular formula C33H36Cl3N7O4 and a molecular weight of 701.06 g/mol. Its IUPAC name is [1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamic acid;hydrochloride.

Molecular Properties

Compound Name[1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamic acid;hydrochloride
PubChem CID70136048
Molecular FormulaC33H36Cl3N7O4
Molecular Weight701.06 g/mol
Exact Mass699.19
IUPAC Name[1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamic acid;hydrochloride
SMILESCOc1ccc(-n2cnnn2)cc1C(=O)N1CC[C@](CCN2CCC(NC(=O)O)(c3ccccc3)CC2)(c2ccc(Cl)c(Cl)c2)C1.Cl
InChIInChI=1S/C33H35Cl2N7O4.ClH/c1-46-29-10-8-25(42-22-36-38-39-42)20-26(29)30(43)41-18-12-32(21-41,24-7-9-27(34)28(35)19-24)11-15-40-16-13-33(14-17-40,37-31(44)45)23-5-3-2-4-6-23;/h2-10,19-20,22,37H,11-18,21H2,1H3,(H,44,45);1H/t32-;/m0./s1
InChIKeyWQEYULHQYKFLNI-UCRKPPETSA-N
XLogP5.83
TPSA125.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.06
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamic acid;hydrochloride?
The IUPAC name of [1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamic acid;hydrochloride (CID 70136048) is [1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamic acid;hydrochloride.
What is the SMILES notation for [1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamic acid;hydrochloride?
The canonical SMILES for [1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamic acid;hydrochloride is COc1ccc(-n2cnnn2)cc1C(=O)N1CC[C@](CCN2CCC(NC(=O)O)(c3ccccc3)CC2)(c2ccc(Cl)c(Cl)c2)C1.Cl.
What is the InChIKey of [1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamic acid;hydrochloride?
The InChIKey is WQEYULHQYKFLNI-UCRKPPETSA-N. The full InChI is InChI=1S/C33H35Cl2N7O4.ClH/c1-46-29-10-8-25(42-22-36-38-39-42)20-26(29)30(43)41-18-12-32(21-41,24-7-9-27(34)28(35)19-24)11-15-40-16-13-33(14-17-40,37-31(44)45)23-5-3-2-4-6-23;/h2-10,19-20,22,37H,11-18,21H2,1H3,(H,44,45);1H/t32-;/m0./s1.
What are the key properties of [1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamic acid;hydrochloride?
[1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamic acid;hydrochloride has a molecular weight of 701.06 g/mol, XLogP of 5.83, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamic acid;hydrochloride is sourced from PubChem (CID 70136048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).