9-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

C21H32N4O — CID 136529481

IUPAC9-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
SMILESCN1C2CCC1CN(C(=O)NCc1cccc(CN3CCCC3)c1)CC2
InChIInChI=1S/C21H32N4O/c1-23-19-7-8-20(23)16-25(12-9-19)21(26)22-14-17-5-4-6-18(13-17)15-24-10-2-3-11-24/h4-6,13,19-20H,2-3,7-12,14-16H2,1H3,(H,22,26)
InChIKeyFVLARDSVUDGBBZ-UHFFFAOYSA-N
MW356.51 g/mol
LogP2.66
Rot. Bonds4

About 9-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

9-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide (PubChem CID 136529481) has the molecular formula C21H32N4O and a molecular weight of 356.51 g/mol. Its IUPAC name is 9-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide.

Molecular Properties

Compound Name9-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
PubChem CID136529481
Molecular FormulaC21H32N4O
Molecular Weight356.51 g/mol
Exact Mass356.26
IUPAC Name9-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
SMILESCN1C2CCC1CN(C(=O)NCc1cccc(CN3CCCC3)c1)CC2
InChIInChI=1S/C21H32N4O/c1-23-19-7-8-20(23)16-25(12-9-19)21(26)22-14-17-5-4-6-18(13-17)15-24-10-2-3-11-24/h4-6,13,19-20H,2-3,7-12,14-16H2,1H3,(H,22,26)
InChIKeyFVLARDSVUDGBBZ-UHFFFAOYSA-N
XLogP2.66
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 124593335
2-cyclopentyl-2-phenyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
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CID 39690338
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CID 38886852
1-[(3-bromophenyl)methyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 9-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide?
The IUPAC name of 9-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide (CID 136529481) is 9-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide.
What is the SMILES notation for 9-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide?
The canonical SMILES for 9-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide is CN1C2CCC1CN(C(=O)NCc1cccc(CN3CCCC3)c1)CC2.
What is the InChIKey of 9-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide?
The InChIKey is FVLARDSVUDGBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O/c1-23-19-7-8-20(23)16-25(12-9-19)21(26)22-14-17-5-4-6-18(13-17)15-24-10-2-3-11-24/h4-6,13,19-20H,2-3,7-12,14-16H2,1H3,(H,22,26).
What are the key properties of 9-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide?
9-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide has a molecular weight of 356.51 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide is sourced from PubChem (CID 136529481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).