5-[(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidin-1-yl]-2-trityltetrazole

C37H35N5 — CID 157304467

IUPAC5-[(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidin-1-yl]-2-trityltetrazole
SMILESC[C@@H](C[C@H]1CCN(c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)C1)c1cccc2ccccc12
InChIInChI=1S/C37H35N5/c1-28(34-23-13-15-30-14-11-12-22-35(30)34)26-29-24-25-41(27-29)36-38-40-42(39-36)37(31-16-5-2-6-17-31,32-18-7-3-8-19-32)33-20-9-4-10-21-33/h2-23,28-29H,24-27H2,1H3/t28-,29+/m0/s1
InChIKeyLJNRNPRKIGRIAJ-URLMMPGGSA-N
MW549.72 g/mol
LogP7.69
Rot. Bonds8

About 5-[(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidin-1-yl]-2-trityltetrazole

5-[(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidin-1-yl]-2-trityltetrazole (PubChem CID 157304467) has the molecular formula C37H35N5 and a molecular weight of 549.72 g/mol. Its IUPAC name is 5-[(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidin-1-yl]-2-trityltetrazole.

Molecular Properties

Compound Name5-[(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidin-1-yl]-2-trityltetrazole
PubChem CID157304467
Molecular FormulaC37H35N5
Molecular Weight549.72 g/mol
Exact Mass549.29
IUPAC Name5-[(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidin-1-yl]-2-trityltetrazole
SMILESC[C@@H](C[C@H]1CCN(c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)C1)c1cccc2ccccc12
InChIInChI=1S/C37H35N5/c1-28(34-23-13-15-30-14-11-12-22-35(30)34)26-29-24-25-41(27-29)36-38-40-42(39-36)37(31-16-5-2-6-17-31,32-18-7-3-8-19-32)33-20-9-4-10-21-33/h2-23,28-29H,24-27H2,1H3/t28-,29+/m0/s1
InChIKeyLJNRNPRKIGRIAJ-URLMMPGGSA-N
XLogP7.69
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.72
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidin-1-yl]-2-trityltetrazole?
The IUPAC name of 5-[(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidin-1-yl]-2-trityltetrazole (CID 157304467) is 5-[(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidin-1-yl]-2-trityltetrazole.
What is the SMILES notation for 5-[(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidin-1-yl]-2-trityltetrazole?
The canonical SMILES for 5-[(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidin-1-yl]-2-trityltetrazole is C[C@@H](C[C@H]1CCN(c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)C1)c1cccc2ccccc12.
What is the InChIKey of 5-[(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidin-1-yl]-2-trityltetrazole?
The InChIKey is LJNRNPRKIGRIAJ-URLMMPGGSA-N. The full InChI is InChI=1S/C37H35N5/c1-28(34-23-13-15-30-14-11-12-22-35(30)34)26-29-24-25-41(27-29)36-38-40-42(39-36)37(31-16-5-2-6-17-31,32-18-7-3-8-19-32)33-20-9-4-10-21-33/h2-23,28-29H,24-27H2,1H3/t28-,29+/m0/s1.
What are the key properties of 5-[(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidin-1-yl]-2-trityltetrazole?
5-[(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidin-1-yl]-2-trityltetrazole has a molecular weight of 549.72 g/mol, XLogP of 7.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-[(2S)-2-naphthalen-1-ylpropyl]pyrrolidin-1-yl]-2-trityltetrazole is sourced from PubChem (CID 157304467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).