N-[2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]ethyl]pyridine-3-carboxamide;dihydrochloride

C14H22Cl2N4O3 — CID 120798153

IUPACN-[2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]ethyl]pyridine-3-carboxamide;dihydrochloride
SMILESCl.Cl.NC[C@H]1CC[C@@H](C(=O)NCCNC(=O)c2cccnc2)O1
InChIInChI=1S/C14H20N4O3.2ClH/c15-8-11-3-4-12(21-11)14(20)18-7-6-17-13(19)10-2-1-5-16-9-10;;/h1-2,5,9,11-12H,3-4,6-8,15H2,(H,17,19)(H,18,20);2*1H/t11-,12+;;/m1../s1
InChIKeyNYROTYVOWWNMFZ-QBKBNCOFSA-N
MW365.26 g/mol
LogP0.28
Rot. Bonds6

About N-[2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]ethyl]pyridine-3-carboxamide;dihydrochloride

N-[2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]ethyl]pyridine-3-carboxamide;dihydrochloride (PubChem CID 120798153) has the molecular formula C14H22Cl2N4O3 and a molecular weight of 365.26 g/mol. Its IUPAC name is N-[2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]ethyl]pyridine-3-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]ethyl]pyridine-3-carboxamide;dihydrochloride
PubChem CID120798153
Molecular FormulaC14H22Cl2N4O3
Molecular Weight365.26 g/mol
Exact Mass364.11
IUPAC NameN-[2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]ethyl]pyridine-3-carboxamide;dihydrochloride
SMILESCl.Cl.NC[C@H]1CC[C@@H](C(=O)NCCNC(=O)c2cccnc2)O1
InChIInChI=1S/C14H20N4O3.2ClH/c15-8-11-3-4-12(21-11)14(20)18-7-6-17-13(19)10-2-1-5-16-9-10;;/h1-2,5,9,11-12H,3-4,6-8,15H2,(H,17,19)(H,18,20);2*1H/t11-,12+;;/m1../s1
InChIKeyNYROTYVOWWNMFZ-QBKBNCOFSA-N
XLogP0.28
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.26
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[2-oxo-2-(pyridin-3-ylamino)ethyl]oxolane-2-carboxamide;dihydrochloride
CID 120799515
(2S,5R)-5-(aminomethyl)-N-[[4-(pyridin-3-ylcarbamoyl)phenyl]methyl]oxolane-2-carboxamide;dihydrochloride
CID 120801097
N-[2-[(3-aminocyclopentanecarbonyl)amino]ethyl]pyridine-3-carboxamide;dihydrochloride
CID 119850152
(2S,5R)-5-(aminomethyl)-N-[2-(2,6-difluorophenyl)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120787343
(2S,5R)-5-(aminomethyl)-N-[(1S)-1-pyridin-3-ylethyl]oxolane-2-carboxamide
CID 120799038
N-[2-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111055623
N-[3-(cyclopentanecarbonylamino)propyl]pyridine-3-carboxamide
CID 108926695
(2S,5R)-5-(aminomethyl)-N-[4-(propylcarbamoyl)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120788867
N-[2-(cyclopentylamino)ethyl]pyridine-3-carboxamide
CID 3267981
N-[2-[(4-aminobenzoyl)amino]ethyl]pyridine-3-carboxamide
CID 108924536
(2S,5R)-5-(aminomethyl)-N-[3-(pyridin-4-ylcarbamoyl)phenyl]oxolane-2-carboxamide
CID 120799454
(2S,5R)-5-(aminomethyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]oxolane-2-carboxamide
CID 120784458

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]ethyl]pyridine-3-carboxamide;dihydrochloride?
The IUPAC name of N-[2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]ethyl]pyridine-3-carboxamide;dihydrochloride (CID 120798153) is N-[2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]ethyl]pyridine-3-carboxamide;dihydrochloride.
What is the SMILES notation for N-[2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]ethyl]pyridine-3-carboxamide;dihydrochloride?
The canonical SMILES for N-[2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]ethyl]pyridine-3-carboxamide;dihydrochloride is Cl.Cl.NC[C@H]1CC[C@@H](C(=O)NCCNC(=O)c2cccnc2)O1.
What is the InChIKey of N-[2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]ethyl]pyridine-3-carboxamide;dihydrochloride?
The InChIKey is NYROTYVOWWNMFZ-QBKBNCOFSA-N. The full InChI is InChI=1S/C14H20N4O3.2ClH/c15-8-11-3-4-12(21-11)14(20)18-7-6-17-13(19)10-2-1-5-16-9-10;;/h1-2,5,9,11-12H,3-4,6-8,15H2,(H,17,19)(H,18,20);2*1H/t11-,12+;;/m1../s1.
What are the key properties of N-[2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]ethyl]pyridine-3-carboxamide;dihydrochloride?
N-[2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]ethyl]pyridine-3-carboxamide;dihydrochloride has a molecular weight of 365.26 g/mol, XLogP of 0.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]ethyl]pyridine-3-carboxamide;dihydrochloride is sourced from PubChem (CID 120798153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).