N-[3-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl]methanesulfonamide

C16H27N5O3S — CID 72862647

IUPACN-[3-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl]methanesulfonamide
SMILESCc1[nH]cnc1CN1C[C@@H]2CC[C@H](C1)N(C(=O)CCNS(C)(=O)=O)C2
InChIInChI=1S/C16H27N5O3S/c1-12-15(18-11-17-12)10-20-7-13-3-4-14(9-20)21(8-13)16(22)5-6-19-25(2,23)24/h11,13-14,19H,3-10H2,1-2H3,(H,17,18)/t13-,14+/m0/s1
InChIKeyKCHWJRNKZWVJRU-UONOGXRCSA-N
MW369.49 g/mol
LogP0.08
Rot. Bonds6

About N-[3-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl]methanesulfonamide

N-[3-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl]methanesulfonamide (PubChem CID 72862647) has the molecular formula C16H27N5O3S and a molecular weight of 369.49 g/mol. Its IUPAC name is N-[3-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl]methanesulfonamide
PubChem CID72862647
Molecular FormulaC16H27N5O3S
Molecular Weight369.49 g/mol
Exact Mass369.18
IUPAC NameN-[3-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl]methanesulfonamide
SMILESCc1[nH]cnc1CN1C[C@@H]2CC[C@H](C1)N(C(=O)CCNS(C)(=O)=O)C2
InChIInChI=1S/C16H27N5O3S/c1-12-15(18-11-17-12)10-20-7-13-3-4-14(9-20)21(8-13)16(22)5-6-19-25(2,23)24/h11,13-14,19H,3-10H2,1-2H3,(H,17,18)/t13-,14+/m0/s1
InChIKeyKCHWJRNKZWVJRU-UONOGXRCSA-N
XLogP0.08
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl]methanesulfonamide?
The IUPAC name of N-[3-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl]methanesulfonamide (CID 72862647) is N-[3-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl]methanesulfonamide?
The canonical SMILES for N-[3-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl]methanesulfonamide is Cc1[nH]cnc1CN1C[C@@H]2CC[C@H](C1)N(C(=O)CCNS(C)(=O)=O)C2.
What is the InChIKey of N-[3-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl]methanesulfonamide?
The InChIKey is KCHWJRNKZWVJRU-UONOGXRCSA-N. The full InChI is InChI=1S/C16H27N5O3S/c1-12-15(18-11-17-12)10-20-7-13-3-4-14(9-20)21(8-13)16(22)5-6-19-25(2,23)24/h11,13-14,19H,3-10H2,1-2H3,(H,17,18)/t13-,14+/m0/s1.
What are the key properties of N-[3-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl]methanesulfonamide?
N-[3-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl]methanesulfonamide has a molecular weight of 369.49 g/mol, XLogP of 0.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl]methanesulfonamide is sourced from PubChem (CID 72862647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).