N'-hydroxy-3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenecarboximidamide

C36H42N6O2 — CID 87538095

IUPACN'-hydroxy-3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenecarboximidamide
SMILESCc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)c2cccc(C(N)=NO)c2)CC1
InChIInChI=1S/C36H42N6O2/c1-25-38-32-12-5-6-13-33(32)42(25)31-23-29-14-15-30(24-31)41(29)21-18-36(28-10-3-2-4-11-28)16-19-40(20-17-36)35(43)27-9-7-8-26(22-27)34(37)39-44/h2-13,22,29-31,44H,14-21,23-24H2,1H3,(H2,37,39)/t29-,30+,31?
InChIKeyHMDUBBHNCCEFMM-BETPUDKTSA-N
MW590.77 g/mol
LogP5.87
Rot. Bonds7

About N'-hydroxy-3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenecarboximidamide

N'-hydroxy-3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenecarboximidamide (PubChem CID 87538095) has the molecular formula C36H42N6O2 and a molecular weight of 590.77 g/mol. Its IUPAC name is N'-hydroxy-3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenecarboximidamide
PubChem CID87538095
Molecular FormulaC36H42N6O2
Molecular Weight590.77 g/mol
Exact Mass590.34
IUPAC NameN'-hydroxy-3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenecarboximidamide
SMILESCc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)c2cccc(C(N)=NO)c2)CC1
InChIInChI=1S/C36H42N6O2/c1-25-38-32-12-5-6-13-33(32)42(25)31-23-29-14-15-30(24-31)41(29)21-18-36(28-10-3-2-4-11-28)16-19-40(20-17-36)35(43)27-9-7-8-26(22-27)34(37)39-44/h2-13,22,29-31,44H,14-21,23-24H2,1H3,(H2,37,39)/t29-,30+,31?
InChIKeyHMDUBBHNCCEFMM-BETPUDKTSA-N
XLogP5.87
TPSA99.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.77
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenecarboximidamide (CID 87538095) is N'-hydroxy-3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenecarboximidamide is Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)c2cccc(C(N)=NO)c2)CC1.
What is the InChIKey of N'-hydroxy-3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenecarboximidamide?
The InChIKey is HMDUBBHNCCEFMM-BETPUDKTSA-N. The full InChI is InChI=1S/C36H42N6O2/c1-25-38-32-12-5-6-13-33(32)42(25)31-23-29-14-15-30(24-31)41(29)21-18-36(28-10-3-2-4-11-28)16-19-40(20-17-36)35(43)27-9-7-8-26(22-27)34(37)39-44/h2-13,22,29-31,44H,14-21,23-24H2,1H3,(H2,37,39)/t29-,30+,31?.
What are the key properties of N'-hydroxy-3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenecarboximidamide?
N'-hydroxy-3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenecarboximidamide has a molecular weight of 590.77 g/mol, XLogP of 5.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenecarboximidamide is sourced from PubChem (CID 87538095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).