(1S,6R)-N-[3-[cyclobutanecarbonyl(methyl)amino]propyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

C18H32N4O2 — CID 100859906

IUPAC(1S,6R)-N-[3-[cyclobutanecarbonyl(methyl)amino]propyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
SMILESCN(CCCNC(=O)N1CC[C@H]2CC[C@@H](C1)N2C)C(=O)C1CCC1
InChIInChI=1S/C18H32N4O2/c1-20(17(23)14-5-3-6-14)11-4-10-19-18(24)22-12-9-15-7-8-16(13-22)21(15)2/h14-16H,3-13H2,1-2H3,(H,19,24)/t15-,16+/m1/s1
InChIKeyXURQBOLAQBDNAE-CVEARBPZSA-N
MW336.48 g/mol
LogP1.51
Rot. Bonds5

About (1S,6R)-N-[3-[cyclobutanecarbonyl(methyl)amino]propyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

(1S,6R)-N-[3-[cyclobutanecarbonyl(methyl)amino]propyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide (PubChem CID 100859906) has the molecular formula C18H32N4O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is (1S,6R)-N-[3-[cyclobutanecarbonyl(methyl)amino]propyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide.

Molecular Properties

Compound Name(1S,6R)-N-[3-[cyclobutanecarbonyl(methyl)amino]propyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
PubChem CID100859906
Molecular FormulaC18H32N4O2
Molecular Weight336.48 g/mol
Exact Mass336.25
IUPAC Name(1S,6R)-N-[3-[cyclobutanecarbonyl(methyl)amino]propyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
SMILESCN(CCCNC(=O)N1CC[C@H]2CC[C@@H](C1)N2C)C(=O)C1CCC1
InChIInChI=1S/C18H32N4O2/c1-20(17(23)14-5-3-6-14)11-4-10-19-18(24)22-12-9-15-7-8-16(13-22)21(15)2/h14-16H,3-13H2,1-2H3,(H,19,24)/t15-,16+/m1/s1
InChIKeyXURQBOLAQBDNAE-CVEARBPZSA-N
XLogP1.51
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-N-[3-[cyclobutanecarbonyl(methyl)amino]propyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide?
The IUPAC name of (1S,6R)-N-[3-[cyclobutanecarbonyl(methyl)amino]propyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide (CID 100859906) is (1S,6R)-N-[3-[cyclobutanecarbonyl(methyl)amino]propyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide.
What is the SMILES notation for (1S,6R)-N-[3-[cyclobutanecarbonyl(methyl)amino]propyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide?
The canonical SMILES for (1S,6R)-N-[3-[cyclobutanecarbonyl(methyl)amino]propyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide is CN(CCCNC(=O)N1CC[C@H]2CC[C@@H](C1)N2C)C(=O)C1CCC1.
What is the InChIKey of (1S,6R)-N-[3-[cyclobutanecarbonyl(methyl)amino]propyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide?
The InChIKey is XURQBOLAQBDNAE-CVEARBPZSA-N. The full InChI is InChI=1S/C18H32N4O2/c1-20(17(23)14-5-3-6-14)11-4-10-19-18(24)22-12-9-15-7-8-16(13-22)21(15)2/h14-16H,3-13H2,1-2H3,(H,19,24)/t15-,16+/m1/s1.
What are the key properties of (1S,6R)-N-[3-[cyclobutanecarbonyl(methyl)amino]propyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide?
(1S,6R)-N-[3-[cyclobutanecarbonyl(methyl)amino]propyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide has a molecular weight of 336.48 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-N-[3-[cyclobutanecarbonyl(methyl)amino]propyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide is sourced from PubChem (CID 100859906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).