(1S,11R)-2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one

C19H32N4O — CID 110199321

IUPAC(1S,11R)-2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCCn1cc(CN2CCCCCCNC(=O)[C@@H]3CCC[C@@H]32)c(C)n1
InChIInChI=1S/C19H32N4O/c1-3-23-14-16(15(2)21-23)13-22-12-7-5-4-6-11-20-19(24)17-9-8-10-18(17)22/h14,17-18H,3-13H2,1-2H3,(H,20,24)/t17-,18+/m1/s1
InChIKeyDHGUKDSQSDYCPK-MSOLQXFVSA-N
MW332.49 g/mol
LogP2.87
Rot. Bonds3

About (1S,11R)-2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one

(1S,11R)-2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one (PubChem CID 110199321) has the molecular formula C19H32N4O and a molecular weight of 332.49 g/mol. Its IUPAC name is (1S,11R)-2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one.

Molecular Properties

Compound Name(1S,11R)-2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
PubChem CID110199321
Molecular FormulaC19H32N4O
Molecular Weight332.49 g/mol
Exact Mass332.26
IUPAC Name(1S,11R)-2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESCCn1cc(CN2CCCCCCNC(=O)[C@@H]3CCC[C@@H]32)c(C)n1
InChIInChI=1S/C19H32N4O/c1-3-23-14-16(15(2)21-23)13-22-12-7-5-4-6-11-20-19(24)17-9-8-10-18(17)22/h14,17-18H,3-13H2,1-2H3,(H,20,24)/t17-,18+/m1/s1
InChIKeyDHGUKDSQSDYCPK-MSOLQXFVSA-N
XLogP2.87
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,11R)-2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The IUPAC name of (1S,11R)-2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one (CID 110199321) is (1S,11R)-2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one.
What is the SMILES notation for (1S,11R)-2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The canonical SMILES for (1S,11R)-2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one is CCn1cc(CN2CCCCCCNC(=O)[C@@H]3CCC[C@@H]32)c(C)n1.
What is the InChIKey of (1S,11R)-2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The InChIKey is DHGUKDSQSDYCPK-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H32N4O/c1-3-23-14-16(15(2)21-23)13-22-12-7-5-4-6-11-20-19(24)17-9-8-10-18(17)22/h14,17-18H,3-13H2,1-2H3,(H,20,24)/t17-,18+/m1/s1.
What are the key properties of (1S,11R)-2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
(1S,11R)-2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one has a molecular weight of 332.49 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one is sourced from PubChem (CID 110199321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).