(1S,11R)-2-[2-(3-methylpyrazol-1-yl)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one

C19H30N4O2 — CID 110201270

IUPAC(1S,11R)-2-[2-(3-methylpyrazol-1-yl)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one
SMILESCc1ccn(CC(=O)N2CCCCCCNC(=O)[C@@H]3CCCC[C@@H]32)n1
InChIInChI=1S/C19H30N4O2/c1-15-10-13-22(21-15)14-18(24)23-12-7-3-2-6-11-20-19(25)16-8-4-5-9-17(16)23/h10,13,16-17H,2-9,11-12,14H2,1H3,(H,20,25)/t16-,17+/m1/s1
InChIKeyUELACCQMCLOWEZ-SJORKVTESA-N
MW346.48 g/mol
LogP2.27
Rot. Bonds2

About (1S,11R)-2-[2-(3-methylpyrazol-1-yl)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one

(1S,11R)-2-[2-(3-methylpyrazol-1-yl)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one (PubChem CID 110201270) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is (1S,11R)-2-[2-(3-methylpyrazol-1-yl)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one.

Molecular Properties

Compound Name(1S,11R)-2-[2-(3-methylpyrazol-1-yl)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one
PubChem CID110201270
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Name(1S,11R)-2-[2-(3-methylpyrazol-1-yl)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one
SMILESCc1ccn(CC(=O)N2CCCCCCNC(=O)[C@@H]3CCCC[C@@H]32)n1
InChIInChI=1S/C19H30N4O2/c1-15-10-13-22(21-15)14-18(24)23-12-7-3-2-6-11-20-19(25)16-8-4-5-9-17(16)23/h10,13,16-17H,2-9,11-12,14H2,1H3,(H,20,25)/t16-,17+/m1/s1
InChIKeyUELACCQMCLOWEZ-SJORKVTESA-N
XLogP2.27
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,11R)-2-[2-(3-methylpyrazol-1-yl)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
The IUPAC name of (1S,11R)-2-[2-(3-methylpyrazol-1-yl)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one (CID 110201270) is (1S,11R)-2-[2-(3-methylpyrazol-1-yl)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one.
What is the SMILES notation for (1S,11R)-2-[2-(3-methylpyrazol-1-yl)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
The canonical SMILES for (1S,11R)-2-[2-(3-methylpyrazol-1-yl)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one is Cc1ccn(CC(=O)N2CCCCCCNC(=O)[C@@H]3CCCC[C@@H]32)n1.
What is the InChIKey of (1S,11R)-2-[2-(3-methylpyrazol-1-yl)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
The InChIKey is UELACCQMCLOWEZ-SJORKVTESA-N. The full InChI is InChI=1S/C19H30N4O2/c1-15-10-13-22(21-15)14-18(24)23-12-7-3-2-6-11-20-19(25)16-8-4-5-9-17(16)23/h10,13,16-17H,2-9,11-12,14H2,1H3,(H,20,25)/t16-,17+/m1/s1.
What are the key properties of (1S,11R)-2-[2-(3-methylpyrazol-1-yl)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
(1S,11R)-2-[2-(3-methylpyrazol-1-yl)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one has a molecular weight of 346.48 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-2-[2-(3-methylpyrazol-1-yl)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one is sourced from PubChem (CID 110201270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).