[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone

C34H39N5O2 — CID 68678296

IUPAC[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
SMILESCc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)c2cc[n+]([O-])cc2)CC1
InChIInChI=1S/C34H39N5O2/c1-25-35-31-9-5-6-10-32(31)39(25)30-23-28-11-12-29(24-30)38(28)22-17-34(27-7-3-2-4-8-27)15-20-36(21-16-34)33(40)26-13-18-37(41)19-14-26/h2-10,13-14,18-19,28-30H,11-12,15-17,20-24H2,1H3/t28-,29+,30?
InChIKeyKOJKRTSNIWSQIH-BWMKXQIXSA-N
MW549.72 g/mol
LogP5.41
Rot. Bonds6

About [4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone

[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone (PubChem CID 68678296) has the molecular formula C34H39N5O2 and a molecular weight of 549.72 g/mol. Its IUPAC name is [4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone.

Molecular Properties

Compound Name[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
PubChem CID68678296
Molecular FormulaC34H39N5O2
Molecular Weight549.72 g/mol
Exact Mass549.31
IUPAC Name[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
SMILESCc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)c2cc[n+]([O-])cc2)CC1
InChIInChI=1S/C34H39N5O2/c1-25-35-31-9-5-6-10-32(31)39(25)30-23-28-11-12-29(24-30)38(28)22-17-34(27-7-3-2-4-8-27)15-20-36(21-16-34)33(40)26-13-18-37(41)19-14-26/h2-10,13-14,18-19,28-30H,11-12,15-17,20-24H2,1H3/t28-,29+,30?
InChIKeyKOJKRTSNIWSQIH-BWMKXQIXSA-N
XLogP5.41
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.72
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone?
The IUPAC name of [4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone (CID 68678296) is [4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone.
What is the SMILES notation for [4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone?
The canonical SMILES for [4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone is Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)c2cc[n+]([O-])cc2)CC1.
What is the InChIKey of [4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone?
The InChIKey is KOJKRTSNIWSQIH-BWMKXQIXSA-N. The full InChI is InChI=1S/C34H39N5O2/c1-25-35-31-9-5-6-10-32(31)39(25)30-23-28-11-12-29(24-30)38(28)22-17-34(27-7-3-2-4-8-27)15-20-36(21-16-34)33(40)26-13-18-37(41)19-14-26/h2-10,13-14,18-19,28-30H,11-12,15-17,20-24H2,1H3/t28-,29+,30?.
What are the key properties of [4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone?
[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone has a molecular weight of 549.72 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone is sourced from PubChem (CID 68678296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).