N-[(1S,5R)-8-[(1-cyclopentyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methylbenzamide

C22H30N6O — CID 1467231

IUPACN-[(1S,5R)-8-[(1-cyclopentyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2C[C@H]3CC[C@@H](C2)N3Cc2nnnn2C2CCCC2)cc1
InChIInChI=1S/C22H30N6O/c1-15-6-8-16(9-7-15)22(29)23-17-12-19-10-11-20(13-17)27(19)14-21-24-25-26-28(21)18-4-2-3-5-18/h6-9,17-20H,2-5,10-14H2,1H3,(H,23,29)/t17?,19-,20+
InChIKeySTPPMFVQZYOBMF-CTXDPNEZSA-N
MW394.52 g/mol
LogP3.02
Rot. Bonds5

About N-[(1S,5R)-8-[(1-cyclopentyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methylbenzamide

N-[(1S,5R)-8-[(1-cyclopentyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methylbenzamide (PubChem CID 1467231) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is N-[(1S,5R)-8-[(1-cyclopentyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(1S,5R)-8-[(1-cyclopentyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methylbenzamide
PubChem CID1467231
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC NameN-[(1S,5R)-8-[(1-cyclopentyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2C[C@H]3CC[C@@H](C2)N3Cc2nnnn2C2CCCC2)cc1
InChIInChI=1S/C22H30N6O/c1-15-6-8-16(9-7-15)22(29)23-17-12-19-10-11-20(13-17)27(19)14-21-24-25-26-28(21)18-4-2-3-5-18/h6-9,17-20H,2-5,10-14H2,1H3,(H,23,29)/t17?,19-,20+
InChIKeySTPPMFVQZYOBMF-CTXDPNEZSA-N
XLogP3.02
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,5R)-8-[(1-cyclopentyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methylbenzamide?
The IUPAC name of N-[(1S,5R)-8-[(1-cyclopentyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methylbenzamide (CID 1467231) is N-[(1S,5R)-8-[(1-cyclopentyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(1S,5R)-8-[(1-cyclopentyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methylbenzamide?
The canonical SMILES for N-[(1S,5R)-8-[(1-cyclopentyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methylbenzamide is Cc1ccc(C(=O)NC2C[C@H]3CC[C@@H](C2)N3Cc2nnnn2C2CCCC2)cc1.
What is the InChIKey of N-[(1S,5R)-8-[(1-cyclopentyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methylbenzamide?
The InChIKey is STPPMFVQZYOBMF-CTXDPNEZSA-N. The full InChI is InChI=1S/C22H30N6O/c1-15-6-8-16(9-7-15)22(29)23-17-12-19-10-11-20(13-17)27(19)14-21-24-25-26-28(21)18-4-2-3-5-18/h6-9,17-20H,2-5,10-14H2,1H3,(H,23,29)/t17?,19-,20+.
What are the key properties of N-[(1S,5R)-8-[(1-cyclopentyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methylbenzamide?
N-[(1S,5R)-8-[(1-cyclopentyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methylbenzamide has a molecular weight of 394.52 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5R)-8-[(1-cyclopentyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methylbenzamide is sourced from PubChem (CID 1467231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).