3,5-diamino-6-chloro-N-[(1S,3S)-1-[3-(4-methoxyphenyl)propyl]-1-methylpiperidin-1-ium-3-yl]pyrazine-2-carboxamide chloride

C21H30Cl2N6O2 — CID 122186863

IUPAC3,5-diamino-6-chloro-N-[(1S,3S)-1-[3-(4-methoxyphenyl)propyl]-1-methylpiperidin-1-ium-3-yl]pyrazine-2-carboxamide chloride
SMILESCOc1ccc(CCC[N@@+]2(C)CCC[C@H](NC(=O)c3nc(Cl)c(N)nc3N)C2)cc1.[Cl-]
InChIInChI=1S/C21H29ClN6O2.ClH/c1-28(11-3-5-14-7-9-16(30-2)10-8-14)12-4-6-15(13-28)25-21(29)17-19(23)27-20(24)18(22)26-17;/h7-10,15H,3-6,11-13H2,1-2H3,(H4-,23,24,25,27,29);1H/t15-,28-;/m0./s1
InChIKeyZSLPIEXMHYWZBC-BTHZRPCFSA-N
MW469.42 g/mol
LogP-0.72
Rot. Bonds7

About 3,5-diamino-6-chloro-N-[(1S,3S)-1-[3-(4-methoxyphenyl)propyl]-1-methylpiperidin-1-ium-3-yl]pyrazine-2-carboxamide chloride

3,5-diamino-6-chloro-N-[(1S,3S)-1-[3-(4-methoxyphenyl)propyl]-1-methylpiperidin-1-ium-3-yl]pyrazine-2-carboxamide chloride (PubChem CID 122186863) has the molecular formula C21H30Cl2N6O2 and a molecular weight of 469.42 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[(1S,3S)-1-[3-(4-methoxyphenyl)propyl]-1-methylpiperidin-1-ium-3-yl]pyrazine-2-carboxamide chloride.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[(1S,3S)-1-[3-(4-methoxyphenyl)propyl]-1-methylpiperidin-1-ium-3-yl]pyrazine-2-carboxamide chloride
PubChem CID122186863
Molecular FormulaC21H30Cl2N6O2
Molecular Weight469.42 g/mol
Exact Mass468.18
IUPAC Name3,5-diamino-6-chloro-N-[(1S,3S)-1-[3-(4-methoxyphenyl)propyl]-1-methylpiperidin-1-ium-3-yl]pyrazine-2-carboxamide chloride
SMILESCOc1ccc(CCC[N@@+]2(C)CCC[C@H](NC(=O)c3nc(Cl)c(N)nc3N)C2)cc1.[Cl-]
InChIInChI=1S/C21H29ClN6O2.ClH/c1-28(11-3-5-14-7-9-16(30-2)10-8-14)12-4-6-15(13-28)25-21(29)17-19(23)27-20(24)18(22)26-17;/h7-10,15H,3-6,11-13H2,1-2H3,(H4-,23,24,25,27,29);1H/t15-,28-;/m0./s1
InChIKeyZSLPIEXMHYWZBC-BTHZRPCFSA-N
XLogP-0.72
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.42
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[(1S,3S)-1-[3-(4-methoxyphenyl)propyl]-1-methylpiperidin-1-ium-3-yl]pyrazine-2-carboxamide chloride?
The IUPAC name of 3,5-diamino-6-chloro-N-[(1S,3S)-1-[3-(4-methoxyphenyl)propyl]-1-methylpiperidin-1-ium-3-yl]pyrazine-2-carboxamide chloride (CID 122186863) is 3,5-diamino-6-chloro-N-[(1S,3S)-1-[3-(4-methoxyphenyl)propyl]-1-methylpiperidin-1-ium-3-yl]pyrazine-2-carboxamide chloride.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[(1S,3S)-1-[3-(4-methoxyphenyl)propyl]-1-methylpiperidin-1-ium-3-yl]pyrazine-2-carboxamide chloride?
The canonical SMILES for 3,5-diamino-6-chloro-N-[(1S,3S)-1-[3-(4-methoxyphenyl)propyl]-1-methylpiperidin-1-ium-3-yl]pyrazine-2-carboxamide chloride is COc1ccc(CCC[N@@+]2(C)CCC[C@H](NC(=O)c3nc(Cl)c(N)nc3N)C2)cc1.[Cl-].
What is the InChIKey of 3,5-diamino-6-chloro-N-[(1S,3S)-1-[3-(4-methoxyphenyl)propyl]-1-methylpiperidin-1-ium-3-yl]pyrazine-2-carboxamide chloride?
The InChIKey is ZSLPIEXMHYWZBC-BTHZRPCFSA-N. The full InChI is InChI=1S/C21H29ClN6O2.ClH/c1-28(11-3-5-14-7-9-16(30-2)10-8-14)12-4-6-15(13-28)25-21(29)17-19(23)27-20(24)18(22)26-17;/h7-10,15H,3-6,11-13H2,1-2H3,(H4-,23,24,25,27,29);1H/t15-,28-;/m0./s1.
What are the key properties of 3,5-diamino-6-chloro-N-[(1S,3S)-1-[3-(4-methoxyphenyl)propyl]-1-methylpiperidin-1-ium-3-yl]pyrazine-2-carboxamide chloride?
3,5-diamino-6-chloro-N-[(1S,3S)-1-[3-(4-methoxyphenyl)propyl]-1-methylpiperidin-1-ium-3-yl]pyrazine-2-carboxamide chloride has a molecular weight of 469.42 g/mol, XLogP of -0.72, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[(1S,3S)-1-[3-(4-methoxyphenyl)propyl]-1-methylpiperidin-1-ium-3-yl]pyrazine-2-carboxamide chloride is sourced from PubChem (CID 122186863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).