3-chloro-4-methoxy-N-[(3S,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]benzamide

C22H21ClN2O3 — CID 135087222

IUPAC3-chloro-4-methoxy-N-[(3S,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]benzamide
SMILESCOc1ccc(C(=O)N[C@@H]2COC[C@H]2Cc2ccnc3ccccc23)cc1Cl
InChIInChI=1S/C22H21ClN2O3/c1-27-21-7-6-15(11-18(21)23)22(26)25-20-13-28-12-16(20)10-14-8-9-24-19-5-3-2-4-17(14)19/h2-9,11,16,20H,10,12-13H2,1H3,(H,25,26)/t16-,20-/m1/s1
InChIKeyVQEZKYFKQCXQQN-OXQOHEQNSA-N
MW396.87 g/mol
LogP3.88
Rot. Bonds5

About 3-chloro-4-methoxy-N-[(3S,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]benzamide

3-chloro-4-methoxy-N-[(3S,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]benzamide (PubChem CID 135087222) has the molecular formula C22H21ClN2O3 and a molecular weight of 396.87 g/mol. Its IUPAC name is 3-chloro-4-methoxy-N-[(3S,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]benzamide.

Molecular Properties

Compound Name3-chloro-4-methoxy-N-[(3S,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]benzamide
PubChem CID135087222
Molecular FormulaC22H21ClN2O3
Molecular Weight396.87 g/mol
Exact Mass396.12
IUPAC Name3-chloro-4-methoxy-N-[(3S,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]benzamide
SMILESCOc1ccc(C(=O)N[C@@H]2COC[C@H]2Cc2ccnc3ccccc23)cc1Cl
InChIInChI=1S/C22H21ClN2O3/c1-27-21-7-6-15(11-18(21)23)22(26)25-20-13-28-12-16(20)10-14-8-9-24-19-5-3-2-4-17(14)19/h2-9,11,16,20H,10,12-13H2,1H3,(H,25,26)/t16-,20-/m1/s1
InChIKeyVQEZKYFKQCXQQN-OXQOHEQNSA-N
XLogP3.88
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.87
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-4-propan-2-yloxy-N-[(3R,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]benzamide
CID 134696924
N-[(3R,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]-1H-pyrrole-3-carboxamide
CID 156586814
3-propan-2-yl-N-[(3R,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]-1,2-oxazole-5-carboxamide
CID 134711744
N-[(3S,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]-2-(2,3,6-trimethylphenoxy)acetamide
CID 135102279
2-ethyl-5-methyl-N-[(3S,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]pyrazole-3-carboxamide
CID 134712220
5-propan-2-yl-N-[(3S,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]-1,3-oxazole-4-carboxamide
CID 135107300
2-methyl-N-[2-oxo-2-[[(3S,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]amino]ethyl]propanamide
CID 135108891
N-[(3R,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]cyclohexanecarboxamide
CID 134703831
N-[(3S,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]cycloheptanecarboxamide
CID 134705202
5-cyclopropyl-N-[(3R,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]-1H-pyrazole-3-carboxamide
CID 135106187
1-propan-2-yl-N-[(3S,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]pyrazole-3-carboxamide
CID 135113806
N-[(3S,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 135094707

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methoxy-N-[(3S,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]benzamide?
The IUPAC name of 3-chloro-4-methoxy-N-[(3S,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]benzamide (CID 135087222) is 3-chloro-4-methoxy-N-[(3S,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]benzamide.
What is the SMILES notation for 3-chloro-4-methoxy-N-[(3S,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]benzamide?
The canonical SMILES for 3-chloro-4-methoxy-N-[(3S,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]benzamide is COc1ccc(C(=O)N[C@@H]2COC[C@H]2Cc2ccnc3ccccc23)cc1Cl.
What is the InChIKey of 3-chloro-4-methoxy-N-[(3S,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]benzamide?
The InChIKey is VQEZKYFKQCXQQN-OXQOHEQNSA-N. The full InChI is InChI=1S/C22H21ClN2O3/c1-27-21-7-6-15(11-18(21)23)22(26)25-20-13-28-12-16(20)10-14-8-9-24-19-5-3-2-4-17(14)19/h2-9,11,16,20H,10,12-13H2,1H3,(H,25,26)/t16-,20-/m1/s1.
What are the key properties of 3-chloro-4-methoxy-N-[(3S,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]benzamide?
3-chloro-4-methoxy-N-[(3S,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]benzamide has a molecular weight of 396.87 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methoxy-N-[(3S,4S)-4-(quinolin-4-ylmethyl)oxolan-3-yl]benzamide is sourced from PubChem (CID 135087222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).