(3S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(naphthalen-1-ylmethyl)pyrrolidin-3-amine

C21H27N5 — CID 97074834

IUPAC(3S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(naphthalen-1-ylmethyl)pyrrolidin-3-amine
SMILESCc1nnc(CN(C)[C@H]2CCN(Cc3cccc4ccccc34)C2)n1C
InChIInChI=1S/C21H27N5/c1-16-22-23-21(25(16)3)15-24(2)19-11-12-26(14-19)13-18-9-6-8-17-7-4-5-10-20(17)18/h4-10,19H,11-15H2,1-3H3/t19-/m0/s1
InChIKeyIKMUXOBPMWGWCB-IBGZPJMESA-N
MW349.48 g/mol
LogP2.98
Rot. Bonds5

About (3S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(naphthalen-1-ylmethyl)pyrrolidin-3-amine

(3S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(naphthalen-1-ylmethyl)pyrrolidin-3-amine (PubChem CID 97074834) has the molecular formula C21H27N5 and a molecular weight of 349.48 g/mol. Its IUPAC name is (3S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(naphthalen-1-ylmethyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(naphthalen-1-ylmethyl)pyrrolidin-3-amine
PubChem CID97074834
Molecular FormulaC21H27N5
Molecular Weight349.48 g/mol
Exact Mass349.23
IUPAC Name(3S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(naphthalen-1-ylmethyl)pyrrolidin-3-amine
SMILESCc1nnc(CN(C)[C@H]2CCN(Cc3cccc4ccccc34)C2)n1C
InChIInChI=1S/C21H27N5/c1-16-22-23-21(25(16)3)15-24(2)19-11-12-26(14-19)13-18-9-6-8-17-7-4-5-10-20(17)18/h4-10,19H,11-15H2,1-3H3/t19-/m0/s1
InChIKeyIKMUXOBPMWGWCB-IBGZPJMESA-N
XLogP2.98
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[(3R)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]-4-fluorobenzonitrile
CID 97074825
3-[[(3R)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]benzamide
CID 97217347
(3S)-1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylpyrrolidin-3-amine
CID 97004091
(3S)-1-(naphthalen-1-ylmethyl)pyrrolidin-3-amine
CID 10680771
3-methyl-1-(naphthalen-1-ylmethyl)pyrrolidine
CID 23396966
(2R)-2-[[(3R)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]pentanedinitrile
CID 97074799
N-methyl-1-(naphthalen-1-ylmethyl)pyrrolidin-3-amine
CID 62369278
(3R)-1-(naphthalen-1-ylmethyl)pyrrolidin-3-ol
CID 10823187
3-bromo-1-(naphthalen-1-ylmethyl)pyrrolidine
CID 80675511
2-[(3R)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]-N-pyridin-3-ylacetamide
CID 97074795
2-N,2-N,4-N-trimethyl-4-N-[1-(naphthalen-1-ylmethyl)piperidin-3-yl]pyrimidine-2,4-diamine
CID 175651595
(3S)-N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-[(5-methyl-1,3-oxazol-2-yl)methyl]pyrrolidin-3-amine
CID 97008296

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(naphthalen-1-ylmethyl)pyrrolidin-3-amine?
The IUPAC name of (3S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(naphthalen-1-ylmethyl)pyrrolidin-3-amine (CID 97074834) is (3S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(naphthalen-1-ylmethyl)pyrrolidin-3-amine.
What is the SMILES notation for (3S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(naphthalen-1-ylmethyl)pyrrolidin-3-amine?
The canonical SMILES for (3S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(naphthalen-1-ylmethyl)pyrrolidin-3-amine is Cc1nnc(CN(C)[C@H]2CCN(Cc3cccc4ccccc34)C2)n1C.
What is the InChIKey of (3S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(naphthalen-1-ylmethyl)pyrrolidin-3-amine?
The InChIKey is IKMUXOBPMWGWCB-IBGZPJMESA-N. The full InChI is InChI=1S/C21H27N5/c1-16-22-23-21(25(16)3)15-24(2)19-11-12-26(14-19)13-18-9-6-8-17-7-4-5-10-20(17)18/h4-10,19H,11-15H2,1-3H3/t19-/m0/s1.
What are the key properties of (3S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(naphthalen-1-ylmethyl)pyrrolidin-3-amine?
(3S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(naphthalen-1-ylmethyl)pyrrolidin-3-amine has a molecular weight of 349.48 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(naphthalen-1-ylmethyl)pyrrolidin-3-amine is sourced from PubChem (CID 97074834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).