2-[[4-(2-methyltetrazol-5-yl)-3-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]quinoline

C31H29N5O — CID 70690058

IUPAC2-[[4-(2-methyltetrazol-5-yl)-3-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]quinoline
SMILESCn1nnc(-c2ccc(OCc3ccc4ccccc4n3)cc2[C@]2(c3ccccc3)C[C@H]3CC[C@H]2C3)n1
InChIInChI=1S/C31H29N5O/c1-36-34-30(33-35-36)27-16-15-26(37-20-25-14-12-22-7-5-6-10-29(22)32-25)18-28(27)31(23-8-3-2-4-9-23)19-21-11-13-24(31)17-21/h2-10,12,14-16,18,21,24H,11,13,17,19-20H2,1H3/t21-,24-,31-/m0/s1
InChIKeyKCPDMZYFVVZFIU-DDIQADRFSA-N
MW487.61 g/mol
LogP6.11
Rot. Bonds6

About 2-[[4-(2-methyltetrazol-5-yl)-3-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]quinoline

2-[[4-(2-methyltetrazol-5-yl)-3-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]quinoline (PubChem CID 70690058) has the molecular formula C31H29N5O and a molecular weight of 487.61 g/mol. Its IUPAC name is 2-[[4-(2-methyltetrazol-5-yl)-3-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]quinoline.

Molecular Properties

Compound Name2-[[4-(2-methyltetrazol-5-yl)-3-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]quinoline
PubChem CID70690058
Molecular FormulaC31H29N5O
Molecular Weight487.61 g/mol
Exact Mass487.24
IUPAC Name2-[[4-(2-methyltetrazol-5-yl)-3-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]quinoline
SMILESCn1nnc(-c2ccc(OCc3ccc4ccccc4n3)cc2[C@]2(c3ccccc3)C[C@H]3CC[C@H]2C3)n1
InChIInChI=1S/C31H29N5O/c1-36-34-30(33-35-36)27-16-15-26(37-20-25-14-12-22-7-5-6-10-29(22)32-25)18-28(27)31(23-8-3-2-4-9-23)19-21-11-13-24(31)17-21/h2-10,12,14-16,18,21,24H,11,13,17,19-20H2,1H3/t21-,24-,31-/m0/s1
InChIKeyKCPDMZYFVVZFIU-DDIQADRFSA-N
XLogP6.11
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.61
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methyltetrazol-5-yl)-3-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]quinoline?
The IUPAC name of 2-[[4-(2-methyltetrazol-5-yl)-3-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]quinoline (CID 70690058) is 2-[[4-(2-methyltetrazol-5-yl)-3-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]quinoline.
What is the SMILES notation for 2-[[4-(2-methyltetrazol-5-yl)-3-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]quinoline?
The canonical SMILES for 2-[[4-(2-methyltetrazol-5-yl)-3-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]quinoline is Cn1nnc(-c2ccc(OCc3ccc4ccccc4n3)cc2[C@]2(c3ccccc3)C[C@H]3CC[C@H]2C3)n1.
What is the InChIKey of 2-[[4-(2-methyltetrazol-5-yl)-3-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]quinoline?
The InChIKey is KCPDMZYFVVZFIU-DDIQADRFSA-N. The full InChI is InChI=1S/C31H29N5O/c1-36-34-30(33-35-36)27-16-15-26(37-20-25-14-12-22-7-5-6-10-29(22)32-25)18-28(27)31(23-8-3-2-4-9-23)19-21-11-13-24(31)17-21/h2-10,12,14-16,18,21,24H,11,13,17,19-20H2,1H3/t21-,24-,31-/m0/s1.
What are the key properties of 2-[[4-(2-methyltetrazol-5-yl)-3-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]quinoline?
2-[[4-(2-methyltetrazol-5-yl)-3-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]quinoline has a molecular weight of 487.61 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methyltetrazol-5-yl)-3-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]quinoline is sourced from PubChem (CID 70690058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).