(1R,2R,3S,4S)-3-(2-amino-4-pyridinyl)-N-(3-chloro-4-phenylphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C24H22ClN3O2 — CID 118510738

IUPAC(1R,2R,3S,4S)-3-(2-amino-4-pyridinyl)-N-(3-chloro-4-phenylphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESNc1cc([C@@H]2[C@@H](C(=O)Nc3ccc(-c4ccccc4)c(Cl)c3)[C@H]3CC[C@@H]2O3)ccn1
InChIInChI=1S/C24H22ClN3O2/c25-18-13-16(6-7-17(18)14-4-2-1-3-5-14)28-24(29)23-20-9-8-19(30-20)22(23)15-10-11-27-21(26)12-15/h1-7,10-13,19-20,22-23H,8-9H2,(H2,26,27)(H,28,29)/t19-,20+,22-,23-/m0/s1
InChIKeyYEWOFNSQYHFSCF-MQFRRQCYSA-N
MW419.91 g/mol
LogP4.88
Rot. Bonds4

About (1R,2R,3S,4S)-3-(2-amino-4-pyridinyl)-N-(3-chloro-4-phenylphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide

(1R,2R,3S,4S)-3-(2-amino-4-pyridinyl)-N-(3-chloro-4-phenylphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 118510738) has the molecular formula C24H22ClN3O2 and a molecular weight of 419.91 g/mol. Its IUPAC name is (1R,2R,3S,4S)-3-(2-amino-4-pyridinyl)-N-(3-chloro-4-phenylphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,3S,4S)-3-(2-amino-4-pyridinyl)-N-(3-chloro-4-phenylphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID118510738
Molecular FormulaC24H22ClN3O2
Molecular Weight419.91 g/mol
Exact Mass419.14
IUPAC Name(1R,2R,3S,4S)-3-(2-amino-4-pyridinyl)-N-(3-chloro-4-phenylphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESNc1cc([C@@H]2[C@@H](C(=O)Nc3ccc(-c4ccccc4)c(Cl)c3)[C@H]3CC[C@@H]2O3)ccn1
InChIInChI=1S/C24H22ClN3O2/c25-18-13-16(6-7-17(18)14-4-2-1-3-5-14)28-24(29)23-20-9-8-19(30-20)22(23)15-10-11-27-21(26)12-15/h1-7,10-13,19-20,22-23H,8-9H2,(H2,26,27)(H,28,29)/t19-,20+,22-,23-/m0/s1
InChIKeyYEWOFNSQYHFSCF-MQFRRQCYSA-N
XLogP4.88
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,2R,3S,4S)-3-(2-amino-4-pyridinyl)-N-(3-chloro-4-phenylphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2R,3S,4S)-3-(2-amino-4-pyridinyl)-N-(4-chloro-3-methylphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 129286784
(1R,2S,3R,4S)-N-(3,4-dichlorophenyl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510777
(1R,2R,3S,4S)-3-(2-aminopyrimidin-5-yl)-N-(3,4-dichlorophenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510716
(1R,2R,3S,4S)-3-(4-carbamoylphenyl)-N-(3,4-dichlorophenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510771
N-(4-chloro-3-fluorophenyl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 140793439
(1R,2R,3R,4S)-N-(3,4-dichlorophenyl)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510598
(1S,2R,3R,4S)-N-(3,4-dichlorophenyl)-3-pyrazin-2-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510632
(1S,2R,3R,4S)-3-[(3-chloro-4-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98140520
(1R,2R,3R,4S)-3-[(3-chloro-4-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557832
(1R,2S,3S,4R,5S)-N-(3,4-dichlorophenyl)-5-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,3R,4S,5R)-N-(3,4-dichlorophenyl)-5-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 157052932
(1R,2R,3S,4R,5S)-N-(3,4-dichlorophenyl)-3-(2-fluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 137357674
(1S,2S,3R,4S)-3-pyridin-4-yl-N-[4-(trifluoromethoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510697

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S)-3-(2-amino-4-pyridinyl)-N-(3-chloro-4-phenylphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2R,3S,4S)-3-(2-amino-4-pyridinyl)-N-(3-chloro-4-phenylphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 118510738) is (1R,2R,3S,4S)-3-(2-amino-4-pyridinyl)-N-(3-chloro-4-phenylphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2R,3S,4S)-3-(2-amino-4-pyridinyl)-N-(3-chloro-4-phenylphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2R,3S,4S)-3-(2-amino-4-pyridinyl)-N-(3-chloro-4-phenylphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide is Nc1cc([C@@H]2[C@@H](C(=O)Nc3ccc(-c4ccccc4)c(Cl)c3)[C@H]3CC[C@@H]2O3)ccn1.
What is the InChIKey of (1R,2R,3S,4S)-3-(2-amino-4-pyridinyl)-N-(3-chloro-4-phenylphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is YEWOFNSQYHFSCF-MQFRRQCYSA-N. The full InChI is InChI=1S/C24H22ClN3O2/c25-18-13-16(6-7-17(18)14-4-2-1-3-5-14)28-24(29)23-20-9-8-19(30-20)22(23)15-10-11-27-21(26)12-15/h1-7,10-13,19-20,22-23H,8-9H2,(H2,26,27)(H,28,29)/t19-,20+,22-,23-/m0/s1.
What are the key properties of (1R,2R,3S,4S)-3-(2-amino-4-pyridinyl)-N-(3-chloro-4-phenylphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2R,3S,4S)-3-(2-amino-4-pyridinyl)-N-(3-chloro-4-phenylphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 419.91 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S)-3-(2-amino-4-pyridinyl)-N-(3-chloro-4-phenylphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 118510738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).