(1S,11R)-2-(1-ethylpyrazole-3-carbonyl)-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one

C19H30N4O2 — CID 110199403

IUPAC(1S,11R)-2-(1-ethylpyrazole-3-carbonyl)-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCCn1ccc(C(=O)N2CCCCCCN(C)C(=O)[C@@H]3CCC[C@@H]32)n1
InChIInChI=1S/C19H30N4O2/c1-3-22-14-11-16(20-22)19(25)23-13-7-5-4-6-12-21(2)18(24)15-9-8-10-17(15)23/h11,14-15,17H,3-10,12-13H2,1-2H3/t15-,17+/m1/s1
InChIKeyRCPDVBKALADQJT-WBVHZDCISA-N
MW346.48 g/mol
LogP2.55
Rot. Bonds2

About (1S,11R)-2-(1-ethylpyrazole-3-carbonyl)-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one

(1S,11R)-2-(1-ethylpyrazole-3-carbonyl)-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one (PubChem CID 110199403) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is (1S,11R)-2-(1-ethylpyrazole-3-carbonyl)-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one.

Molecular Properties

Compound Name(1S,11R)-2-(1-ethylpyrazole-3-carbonyl)-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one
PubChem CID110199403
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Name(1S,11R)-2-(1-ethylpyrazole-3-carbonyl)-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCCn1ccc(C(=O)N2CCCCCCN(C)C(=O)[C@@H]3CCC[C@@H]32)n1
InChIInChI=1S/C19H30N4O2/c1-3-22-14-11-16(20-22)19(25)23-13-7-5-4-6-12-21(2)18(24)15-9-8-10-17(15)23/h11,14-15,17H,3-10,12-13H2,1-2H3/t15-,17+/m1/s1
InChIKeyRCPDVBKALADQJT-WBVHZDCISA-N
XLogP2.55
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,11R)-2-(1-ethylpyrazole-3-carbonyl)-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The IUPAC name of (1S,11R)-2-(1-ethylpyrazole-3-carbonyl)-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one (CID 110199403) is (1S,11R)-2-(1-ethylpyrazole-3-carbonyl)-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one.
What is the SMILES notation for (1S,11R)-2-(1-ethylpyrazole-3-carbonyl)-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The canonical SMILES for (1S,11R)-2-(1-ethylpyrazole-3-carbonyl)-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one is CCn1ccc(C(=O)N2CCCCCCN(C)C(=O)[C@@H]3CCC[C@@H]32)n1.
What is the InChIKey of (1S,11R)-2-(1-ethylpyrazole-3-carbonyl)-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The InChIKey is RCPDVBKALADQJT-WBVHZDCISA-N. The full InChI is InChI=1S/C19H30N4O2/c1-3-22-14-11-16(20-22)19(25)23-13-7-5-4-6-12-21(2)18(24)15-9-8-10-17(15)23/h11,14-15,17H,3-10,12-13H2,1-2H3/t15-,17+/m1/s1.
What are the key properties of (1S,11R)-2-(1-ethylpyrazole-3-carbonyl)-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
(1S,11R)-2-(1-ethylpyrazole-3-carbonyl)-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one has a molecular weight of 346.48 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-2-(1-ethylpyrazole-3-carbonyl)-9-methyl-2,9-diazabicyclo[9.3.0]tetradecan-10-one is sourced from PubChem (CID 110199403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).