N-[(R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethyl]pyridine-2-carboxamide

C23H24Cl2N2O — CID 146672003

IUPACN-[(R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethyl]pyridine-2-carboxamide
SMILESO=C(N[C@@H](c1ccccc1)[C@H]1C2C[C@H]3C[C@](Cl)(C2)C[C@@]1(Cl)C3)c1ccccn1
InChIInChI=1S/C23H24Cl2N2O/c24-22-11-15-10-17(13-22)19(23(25,12-15)14-22)20(16-6-2-1-3-7-16)27-21(28)18-8-4-5-9-26-18/h1-9,15,17,19-20H,10-14H2,(H,27,28)/t15-,17?,19+,20-,22-,23-/m0/s1
InChIKeyATPANOJJLRVLTP-CIRNXKKISA-N
MW415.36 g/mol
LogP5.35
Rot. Bonds4

About N-[(R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethyl]pyridine-2-carboxamide

N-[(R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethyl]pyridine-2-carboxamide (PubChem CID 146672003) has the molecular formula C23H24Cl2N2O and a molecular weight of 415.36 g/mol. Its IUPAC name is N-[(R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethyl]pyridine-2-carboxamide
PubChem CID146672003
Molecular FormulaC23H24Cl2N2O
Molecular Weight415.36 g/mol
Exact Mass414.13
IUPAC NameN-[(R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethyl]pyridine-2-carboxamide
SMILESO=C(N[C@@H](c1ccccc1)[C@H]1C2C[C@H]3C[C@](Cl)(C2)C[C@@]1(Cl)C3)c1ccccn1
InChIInChI=1S/C23H24Cl2N2O/c24-22-11-15-10-17(13-22)19(23(25,12-15)14-22)20(16-6-2-1-3-7-16)27-21(28)18-8-4-5-9-26-18/h1-9,15,17,19-20H,10-14H2,(H,27,28)/t15-,17?,19+,20-,22-,23-/m0/s1
InChIKeyATPANOJJLRVLTP-CIRNXKKISA-N
XLogP5.35
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.36
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(R)-[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]acetamide
CID 142524668
(R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethanamine;methane;methyl N-[(R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethyl]carbamate;oxolane
CID 157247670
N-[(R)-[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]butanamide
CID 142524664
(1S)-2-[azido(phenyl)methyl]-1,5-dichloroadamantane
CID 175451297
(1R,2R,3R,5R,7R)-5-chloro-2-[(1S)-1-phenylethyl]adamantan-1-ol
CID 101262701
N-[(1S,2S)-2-amino-1,2-diphenylethyl]pyridine-2-carboxamide
CID 102488759
N-[(1S)-2-amino-2-oxo-1-phenylethyl]pyridine-2-carboxamide
CID 94572874
N-[phenyl(pyridin-4-yl)methyl]pyridine-2-carboxamide
CID 47007723
N-(1-phenylpropyl)pyridine-2-carboxamide
CID 5305559
N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]pyridine-2-carboxamide
CID 70221747
(1S)-2-[azido(phenyl)methyl]-5-chloroadamantan-1-ol
CID 175451294
(1R,2S,3R,5R,7R)-2-[azido(phenyl)methyl]-5-chloroadamantan-1-ol
CID 135389616

Frequently Asked Questions

What is the IUPAC name of N-[(R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethyl]pyridine-2-carboxamide?
The IUPAC name of N-[(R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethyl]pyridine-2-carboxamide (CID 146672003) is N-[(R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethyl]pyridine-2-carboxamide?
The canonical SMILES for N-[(R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethyl]pyridine-2-carboxamide is O=C(N[C@@H](c1ccccc1)[C@H]1C2C[C@H]3C[C@](Cl)(C2)C[C@@]1(Cl)C3)c1ccccn1.
What is the InChIKey of N-[(R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethyl]pyridine-2-carboxamide?
The InChIKey is ATPANOJJLRVLTP-CIRNXKKISA-N. The full InChI is InChI=1S/C23H24Cl2N2O/c24-22-11-15-10-17(13-22)19(23(25,12-15)14-22)20(16-6-2-1-3-7-16)27-21(28)18-8-4-5-9-26-18/h1-9,15,17,19-20H,10-14H2,(H,27,28)/t15-,17?,19+,20-,22-,23-/m0/s1.
What are the key properties of N-[(R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethyl]pyridine-2-carboxamide?
N-[(R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethyl]pyridine-2-carboxamide has a molecular weight of 415.36 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethyl]pyridine-2-carboxamide is sourced from PubChem (CID 146672003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).