5-cyclopropyl-N'-cyclopropylsulfonyl-2-imino-4-(spiro[2.5]octan-6-ylmethoxy)pyridine-1-carboximidamide

C21H30N4O3S — CID 123822654

IUPAC5-cyclopropyl-N'-cyclopropylsulfonyl-2-imino-4-(spiro[2.5]octan-6-ylmethoxy)pyridine-1-carboximidamide
SMILES[H]/N=c1\cc(OCC2CCC3(CC2)CC3)c(C2CC2)cn1C(N)=NS(=O)(=O)C1CC1
InChIInChI=1S/C21H30N4O3S/c22-19-11-18(28-13-14-5-7-21(8-6-14)9-10-21)17(15-1-2-15)12-25(19)20(23)24-29(26,27)16-3-4-16/h11-12,14-16,22H,1-10,13H2,(H2,23,24)/b22-19+
InChIKeyGKCMZBHHBFJVID-ZBJSNUHESA-N
MW418.56 g/mol
LogP2.85
Rot. Bonds6

About 5-cyclopropyl-N'-cyclopropylsulfonyl-2-imino-4-(spiro[2.5]octan-6-ylmethoxy)pyridine-1-carboximidamide

5-cyclopropyl-N'-cyclopropylsulfonyl-2-imino-4-(spiro[2.5]octan-6-ylmethoxy)pyridine-1-carboximidamide (PubChem CID 123822654) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is 5-cyclopropyl-N'-cyclopropylsulfonyl-2-imino-4-(spiro[2.5]octan-6-ylmethoxy)pyridine-1-carboximidamide.

Molecular Properties

Compound Name5-cyclopropyl-N'-cyclopropylsulfonyl-2-imino-4-(spiro[2.5]octan-6-ylmethoxy)pyridine-1-carboximidamide
PubChem CID123822654
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Name5-cyclopropyl-N'-cyclopropylsulfonyl-2-imino-4-(spiro[2.5]octan-6-ylmethoxy)pyridine-1-carboximidamide
SMILES[H]/N=c1\cc(OCC2CCC3(CC2)CC3)c(C2CC2)cn1C(N)=NS(=O)(=O)C1CC1
InChIInChI=1S/C21H30N4O3S/c22-19-11-18(28-13-14-5-7-21(8-6-14)9-10-21)17(15-1-2-15)12-25(19)20(23)24-29(26,27)16-3-4-16/h11-12,14-16,22H,1-10,13H2,(H2,23,24)/b22-19+
InChIKeyGKCMZBHHBFJVID-ZBJSNUHESA-N
XLogP2.85
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N'-cyclopropylsulfonyl-2-imino-4-(spiro[2.5]octan-6-ylmethoxy)pyridine-1-carboximidamide?
The IUPAC name of 5-cyclopropyl-N'-cyclopropylsulfonyl-2-imino-4-(spiro[2.5]octan-6-ylmethoxy)pyridine-1-carboximidamide (CID 123822654) is 5-cyclopropyl-N'-cyclopropylsulfonyl-2-imino-4-(spiro[2.5]octan-6-ylmethoxy)pyridine-1-carboximidamide.
What is the SMILES notation for 5-cyclopropyl-N'-cyclopropylsulfonyl-2-imino-4-(spiro[2.5]octan-6-ylmethoxy)pyridine-1-carboximidamide?
The canonical SMILES for 5-cyclopropyl-N'-cyclopropylsulfonyl-2-imino-4-(spiro[2.5]octan-6-ylmethoxy)pyridine-1-carboximidamide is [H]/N=c1\cc(OCC2CCC3(CC2)CC3)c(C2CC2)cn1C(N)=NS(=O)(=O)C1CC1.
What is the InChIKey of 5-cyclopropyl-N'-cyclopropylsulfonyl-2-imino-4-(spiro[2.5]octan-6-ylmethoxy)pyridine-1-carboximidamide?
The InChIKey is GKCMZBHHBFJVID-ZBJSNUHESA-N. The full InChI is InChI=1S/C21H30N4O3S/c22-19-11-18(28-13-14-5-7-21(8-6-14)9-10-21)17(15-1-2-15)12-25(19)20(23)24-29(26,27)16-3-4-16/h11-12,14-16,22H,1-10,13H2,(H2,23,24)/b22-19+.
What are the key properties of 5-cyclopropyl-N'-cyclopropylsulfonyl-2-imino-4-(spiro[2.5]octan-6-ylmethoxy)pyridine-1-carboximidamide?
5-cyclopropyl-N'-cyclopropylsulfonyl-2-imino-4-(spiro[2.5]octan-6-ylmethoxy)pyridine-1-carboximidamide has a molecular weight of 418.56 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N'-cyclopropylsulfonyl-2-imino-4-(spiro[2.5]octan-6-ylmethoxy)pyridine-1-carboximidamide is sourced from PubChem (CID 123822654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).