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

C18H31N5O — CID 97009607

IUPAC(3S)-N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(oxan-4-ylmethyl)pyrrolidin-3-amine
SMILESCN(Cc1nnc(C2CC2)n1C)[C@H]1CCN(CC2CCOCC2)C1
InChIInChI=1S/C18H31N5O/c1-21(13-17-19-20-18(22(17)2)15-3-4-15)16-5-8-23(12-16)11-14-6-9-24-10-7-14/h14-16H,3-13H2,1-2H3/t16-/m0/s1
InChIKeyGBRBDWGXYJOODB-INIZCTEOSA-N
MW333.48 g/mol
LogP1.63
Rot. Bonds6

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

(3S)-N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(oxan-4-ylmethyl)pyrrolidin-3-amine (PubChem CID 97009607) has the molecular formula C18H31N5O and a molecular weight of 333.48 g/mol. Its IUPAC name is (3S)-N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(oxan-4-ylmethyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(oxan-4-ylmethyl)pyrrolidin-3-amine
PubChem CID97009607
Molecular FormulaC18H31N5O
Molecular Weight333.48 g/mol
Exact Mass333.25
IUPAC Name(3S)-N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(oxan-4-ylmethyl)pyrrolidin-3-amine
SMILESCN(Cc1nnc(C2CC2)n1C)[C@H]1CCN(CC2CCOCC2)C1
InChIInChI=1S/C18H31N5O/c1-21(13-17-19-20-18(22(17)2)15-3-4-15)16-5-8-23(12-16)11-14-6-9-24-10-7-14/h14-16H,3-13H2,1-2H3/t16-/m0/s1
InChIKeyGBRBDWGXYJOODB-INIZCTEOSA-N
XLogP1.63
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopropyl-2-[(3R)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]-N-methylacetamide
CID 97009594
N-cyclopropyl-2-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]-N-methylacetamide
CID 97009595
1-[3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]-2-methylpropan-2-ol
CID 71928275
(3S)-N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-amine
CID 97004839
(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
N-(cyclopropylmethyl)-2-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]acetamide
CID 97009597
(2S)-1-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]-3-methoxypropan-2-ol
CID 97009601
(3S)-3-[(3S)-3-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]oxolan-2-one
CID 129490671
4-[[5-[(3R)-1-(cyclopentylmethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine
CID 95870224
(3R)-N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-[(1R)-1-pyridin-3-ylethyl]pyrrolidin-3-amine
CID 98785091
2-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanamine
CID 70732012
N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]acetamide
CID 97022188

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(oxan-4-ylmethyl)pyrrolidin-3-amine?
The IUPAC name of (3S)-N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(oxan-4-ylmethyl)pyrrolidin-3-amine (CID 97009607) is (3S)-N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(oxan-4-ylmethyl)pyrrolidin-3-amine.
What is the SMILES notation for (3S)-N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(oxan-4-ylmethyl)pyrrolidin-3-amine?
The canonical SMILES for (3S)-N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(oxan-4-ylmethyl)pyrrolidin-3-amine is CN(Cc1nnc(C2CC2)n1C)[C@H]1CCN(CC2CCOCC2)C1.
What is the InChIKey of (3S)-N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(oxan-4-ylmethyl)pyrrolidin-3-amine?
The InChIKey is GBRBDWGXYJOODB-INIZCTEOSA-N. The full InChI is InChI=1S/C18H31N5O/c1-21(13-17-19-20-18(22(17)2)15-3-4-15)16-5-8-23(12-16)11-14-6-9-24-10-7-14/h14-16H,3-13H2,1-2H3/t16-/m0/s1.
What are the key properties of (3S)-N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(oxan-4-ylmethyl)pyrrolidin-3-amine?
(3S)-N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(oxan-4-ylmethyl)pyrrolidin-3-amine has a molecular weight of 333.48 g/mol, XLogP of 1.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(oxan-4-ylmethyl)pyrrolidin-3-amine is sourced from PubChem (CID 97009607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).