(2S,5R)-5-(aminomethyl)-N-(3-methyl-4-pyridin-3-yloxyphenyl)oxolane-2-carboxamide;dihydrochloride

C18H23Cl2N3O3 — CID 120799083

IUPAC(2S,5R)-5-(aminomethyl)-N-(3-methyl-4-pyridin-3-yloxyphenyl)oxolane-2-carboxamide;dihydrochloride
SMILESCc1cc(NC(=O)[C@@H]2CC[C@H](CN)O2)ccc1Oc1cccnc1.Cl.Cl
InChIInChI=1S/C18H21N3O3.2ClH/c1-12-9-13(21-18(22)17-7-5-14(10-19)23-17)4-6-16(12)24-15-3-2-8-20-11-15;;/h2-4,6,8-9,11,14,17H,5,7,10,19H2,1H3,(H,21,22);2*1H/t14-,17+;;/m1../s1
InChIKeyGKMHMRCBVJJPRS-YSEASCLGSA-N
MW400.31 g/mol
LogP3.47
Rot. Bonds5

About (2S,5R)-5-(aminomethyl)-N-(3-methyl-4-pyridin-3-yloxyphenyl)oxolane-2-carboxamide;dihydrochloride

(2S,5R)-5-(aminomethyl)-N-(3-methyl-4-pyridin-3-yloxyphenyl)oxolane-2-carboxamide;dihydrochloride (PubChem CID 120799083) has the molecular formula C18H23Cl2N3O3 and a molecular weight of 400.31 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-(3-methyl-4-pyridin-3-yloxyphenyl)oxolane-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-(3-methyl-4-pyridin-3-yloxyphenyl)oxolane-2-carboxamide;dihydrochloride
PubChem CID120799083
Molecular FormulaC18H23Cl2N3O3
Molecular Weight400.31 g/mol
Exact Mass399.11
IUPAC Name(2S,5R)-5-(aminomethyl)-N-(3-methyl-4-pyridin-3-yloxyphenyl)oxolane-2-carboxamide;dihydrochloride
SMILESCc1cc(NC(=O)[C@@H]2CC[C@H](CN)O2)ccc1Oc1cccnc1.Cl.Cl
InChIInChI=1S/C18H21N3O3.2ClH/c1-12-9-13(21-18(22)17-7-5-14(10-19)23-17)4-6-16(12)24-15-3-2-8-20-11-15;;/h2-4,6,8-9,11,14,17H,5,7,10,19H2,1H3,(H,21,22);2*1H/t14-,17+;;/m1../s1
InChIKeyGKMHMRCBVJJPRS-YSEASCLGSA-N
XLogP3.47
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.31
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(3-methyl-4-pyridin-3-yloxyphenyl)pyrrolidine-2-carboxamide
CID 100663215
(2S,5R)-5-(aminomethyl)-N-[2-oxo-2-(pyridin-3-ylamino)ethyl]oxolane-2-carboxamide;dihydrochloride
CID 120799515
(2S,5R)-5-(aminomethyl)-N-(3-ethoxyphenyl)oxolane-2-carboxamide;hydrochloride
CID 120786061
N-(3-methyl-4-pyridin-3-yloxyphenyl)morpholine-3-carboxamide;dihydrochloride
CID 119864469
(2S,5R)-5-(aminomethyl)-N-(3-pyridin-2-yloxyphenyl)oxolane-2-carboxamide;dihydrochloride
CID 120800465
(2S,5R)-5-(aminomethyl)-N-(3-chloro-4-methoxyphenyl)oxolane-2-carboxamide
CID 120783154
cis-(1R,2S)-2-(furan-2-yl)-N-(3-methyl-4-pyridin-3-yloxyphenyl)cyclopropane-1-carboxamide
CID 97003815
1-amino-N-(3-methyl-4-pyridin-3-yloxyphenyl)cyclopentane-1-carboxamide;dihydrochloride
CID 119864481
7-amino-N-(3-methyl-4-pyridin-3-yloxyphenyl)heptanamide
CID 119864464
(2S,5R)-5-(aminomethyl)-N-(4-methylphenyl)oxolane-2-carboxamide
CID 120782708
(2S,5R)-5-(aminomethyl)-N-[2-(3-methylphenoxy)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120783599
(1R,2R,3S,4R)-3-[(3-methyl-4-pyridin-3-yloxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124809901

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-(3-methyl-4-pyridin-3-yloxyphenyl)oxolane-2-carboxamide;dihydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-(3-methyl-4-pyridin-3-yloxyphenyl)oxolane-2-carboxamide;dihydrochloride (CID 120799083) is (2S,5R)-5-(aminomethyl)-N-(3-methyl-4-pyridin-3-yloxyphenyl)oxolane-2-carboxamide;dihydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-(3-methyl-4-pyridin-3-yloxyphenyl)oxolane-2-carboxamide;dihydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-(3-methyl-4-pyridin-3-yloxyphenyl)oxolane-2-carboxamide;dihydrochloride is Cc1cc(NC(=O)[C@@H]2CC[C@H](CN)O2)ccc1Oc1cccnc1.Cl.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-(3-methyl-4-pyridin-3-yloxyphenyl)oxolane-2-carboxamide;dihydrochloride?
The InChIKey is GKMHMRCBVJJPRS-YSEASCLGSA-N. The full InChI is InChI=1S/C18H21N3O3.2ClH/c1-12-9-13(21-18(22)17-7-5-14(10-19)23-17)4-6-16(12)24-15-3-2-8-20-11-15;;/h2-4,6,8-9,11,14,17H,5,7,10,19H2,1H3,(H,21,22);2*1H/t14-,17+;;/m1../s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-(3-methyl-4-pyridin-3-yloxyphenyl)oxolane-2-carboxamide;dihydrochloride?
(2S,5R)-5-(aminomethyl)-N-(3-methyl-4-pyridin-3-yloxyphenyl)oxolane-2-carboxamide;dihydrochloride has a molecular weight of 400.31 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-(3-methyl-4-pyridin-3-yloxyphenyl)oxolane-2-carboxamide;dihydrochloride is sourced from PubChem (CID 120799083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).