4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylbutanamide

C26H39N5O — CID 110195317

IUPAC4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylbutanamide
SMILESCCn1cc(CN(C)C(=O)CCC[C@H]2NC[C@@H]3C[C@H]2CN(Cc2ccccc2)C3)c(C)n1
InChIInChI=1S/C26H39N5O/c1-4-31-19-24(20(2)28-31)17-29(3)26(32)12-8-11-25-23-13-22(14-27-25)16-30(18-23)15-21-9-6-5-7-10-21/h5-7,9-10,19,22-23,25,27H,4,8,11-18H2,1-3H3/t22-,23-,25+/m0/s1
InChIKeyMKYFZPWAECYNAN-SONWIMMPSA-N
MW437.63 g/mol
LogP3.45
Rot. Bonds9

About 4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylbutanamide

4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylbutanamide (PubChem CID 110195317) has the molecular formula C26H39N5O and a molecular weight of 437.63 g/mol. Its IUPAC name is 4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylbutanamide.

Molecular Properties

Compound Name4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylbutanamide
PubChem CID110195317
Molecular FormulaC26H39N5O
Molecular Weight437.63 g/mol
Exact Mass437.32
IUPAC Name4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylbutanamide
SMILESCCn1cc(CN(C)C(=O)CCC[C@H]2NC[C@@H]3C[C@H]2CN(Cc2ccccc2)C3)c(C)n1
InChIInChI=1S/C26H39N5O/c1-4-31-19-24(20(2)28-31)17-29(3)26(32)12-8-11-25-23-13-22(14-27-25)16-30(18-23)15-21-9-6-5-7-10-21/h5-7,9-10,19,22-23,25,27H,4,8,11-18H2,1-3H3/t22-,23-,25+/m0/s1
InChIKeyMKYFZPWAECYNAN-SONWIMMPSA-N
XLogP3.45
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.63
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylbutanamide?
The IUPAC name of 4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylbutanamide (CID 110195317) is 4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylbutanamide.
What is the SMILES notation for 4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylbutanamide?
The canonical SMILES for 4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylbutanamide is CCn1cc(CN(C)C(=O)CCC[C@H]2NC[C@@H]3C[C@H]2CN(Cc2ccccc2)C3)c(C)n1.
What is the InChIKey of 4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylbutanamide?
The InChIKey is MKYFZPWAECYNAN-SONWIMMPSA-N. The full InChI is InChI=1S/C26H39N5O/c1-4-31-19-24(20(2)28-31)17-29(3)26(32)12-8-11-25-23-13-22(14-27-25)16-30(18-23)15-21-9-6-5-7-10-21/h5-7,9-10,19,22-23,25,27H,4,8,11-18H2,1-3H3/t22-,23-,25+/m0/s1.
What are the key properties of 4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylbutanamide?
4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylbutanamide has a molecular weight of 437.63 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylbutanamide is sourced from PubChem (CID 110195317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).