N-[[(3S)-3-[5-(4-quinolin-3-ylphenyl)triazol-1-yl]cyclopentyl]methyl]propanamide

C26H27N5O — CID 144782252

IUPACN-[[(3S)-3-[5-(4-quinolin-3-ylphenyl)triazol-1-yl]cyclopentyl]methyl]propanamide
SMILESCCC(=O)NCC1CC[C@H](n2nncc2-c2ccc(-c3cnc4ccccc4c3)cc2)C1
InChIInChI=1S/C26H27N5O/c1-2-26(32)28-15-18-7-12-23(13-18)31-25(17-29-30-31)20-10-8-19(9-11-20)22-14-21-5-3-4-6-24(21)27-16-22/h3-6,8-11,14,16-18,23H,2,7,12-13,15H2,1H3,(H,28,32)/t18?,23-/m0/s1
InChIKeyCKJDTHASOOUREU-IMMUGOHXSA-N
MW425.54 g/mol
LogP5.03
Rot. Bonds6

About N-[[(3S)-3-[5-(4-quinolin-3-ylphenyl)triazol-1-yl]cyclopentyl]methyl]propanamide

N-[[(3S)-3-[5-(4-quinolin-3-ylphenyl)triazol-1-yl]cyclopentyl]methyl]propanamide (PubChem CID 144782252) has the molecular formula C26H27N5O and a molecular weight of 425.54 g/mol. Its IUPAC name is N-[[(3S)-3-[5-(4-quinolin-3-ylphenyl)triazol-1-yl]cyclopentyl]methyl]propanamide.

Molecular Properties

Compound NameN-[[(3S)-3-[5-(4-quinolin-3-ylphenyl)triazol-1-yl]cyclopentyl]methyl]propanamide
PubChem CID144782252
Molecular FormulaC26H27N5O
Molecular Weight425.54 g/mol
Exact Mass425.22
IUPAC NameN-[[(3S)-3-[5-(4-quinolin-3-ylphenyl)triazol-1-yl]cyclopentyl]methyl]propanamide
SMILESCCC(=O)NCC1CC[C@H](n2nncc2-c2ccc(-c3cnc4ccccc4c3)cc2)C1
InChIInChI=1S/C26H27N5O/c1-2-26(32)28-15-18-7-12-23(13-18)31-25(17-29-30-31)20-10-8-19(9-11-20)22-14-21-5-3-4-6-24(21)27-16-22/h3-6,8-11,14,16-18,23H,2,7,12-13,15H2,1H3,(H,28,32)/t18?,23-/m0/s1
InChIKeyCKJDTHASOOUREU-IMMUGOHXSA-N
XLogP5.03
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.54
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-3-[5-(4-quinolin-3-ylphenyl)triazol-1-yl]cyclopentyl]methyl]propanamide?
The IUPAC name of N-[[(3S)-3-[5-(4-quinolin-3-ylphenyl)triazol-1-yl]cyclopentyl]methyl]propanamide (CID 144782252) is N-[[(3S)-3-[5-(4-quinolin-3-ylphenyl)triazol-1-yl]cyclopentyl]methyl]propanamide.
What is the SMILES notation for N-[[(3S)-3-[5-(4-quinolin-3-ylphenyl)triazol-1-yl]cyclopentyl]methyl]propanamide?
The canonical SMILES for N-[[(3S)-3-[5-(4-quinolin-3-ylphenyl)triazol-1-yl]cyclopentyl]methyl]propanamide is CCC(=O)NCC1CC[C@H](n2nncc2-c2ccc(-c3cnc4ccccc4c3)cc2)C1.
What is the InChIKey of N-[[(3S)-3-[5-(4-quinolin-3-ylphenyl)triazol-1-yl]cyclopentyl]methyl]propanamide?
The InChIKey is CKJDTHASOOUREU-IMMUGOHXSA-N. The full InChI is InChI=1S/C26H27N5O/c1-2-26(32)28-15-18-7-12-23(13-18)31-25(17-29-30-31)20-10-8-19(9-11-20)22-14-21-5-3-4-6-24(21)27-16-22/h3-6,8-11,14,16-18,23H,2,7,12-13,15H2,1H3,(H,28,32)/t18?,23-/m0/s1.
What are the key properties of N-[[(3S)-3-[5-(4-quinolin-3-ylphenyl)triazol-1-yl]cyclopentyl]methyl]propanamide?
N-[[(3S)-3-[5-(4-quinolin-3-ylphenyl)triazol-1-yl]cyclopentyl]methyl]propanamide has a molecular weight of 425.54 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-3-[5-(4-quinolin-3-ylphenyl)triazol-1-yl]cyclopentyl]methyl]propanamide is sourced from PubChem (CID 144782252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).