4-[(1R,5S)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]aniline

C27H30N6S — CID 89355425

IUPAC4-[(1R,5S)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]aniline
SMILESCc1ccc2c(-c3nnc(SCCCN4C[C@H]5C[C@@]5(c5ccc(N)cc5)C4)n3C)cccc2n1
InChIInChI=1S/C27H30N6S/c1-18-7-12-22-23(5-3-6-24(22)29-18)25-30-31-26(32(25)2)34-14-4-13-33-16-20-15-27(20,17-33)19-8-10-21(28)11-9-19/h3,5-12,20H,4,13-17,28H2,1-2H3/t20-,27+/m1/s1
InChIKeyREHPOMXYTXWTQP-HRFSGMKKSA-N
MW470.65 g/mol
LogP4.68
Rot. Bonds7

About 4-[(1R,5S)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]aniline

4-[(1R,5S)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]aniline (PubChem CID 89355425) has the molecular formula C27H30N6S and a molecular weight of 470.65 g/mol. Its IUPAC name is 4-[(1R,5S)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]aniline.

Molecular Properties

Compound Name4-[(1R,5S)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]aniline
PubChem CID89355425
Molecular FormulaC27H30N6S
Molecular Weight470.65 g/mol
Exact Mass470.23
IUPAC Name4-[(1R,5S)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]aniline
SMILESCc1ccc2c(-c3nnc(SCCCN4C[C@H]5C[C@@]5(c5ccc(N)cc5)C4)n3C)cccc2n1
InChIInChI=1S/C27H30N6S/c1-18-7-12-22-23(5-3-6-24(22)29-18)25-30-31-26(32(25)2)34-14-4-13-33-16-20-15-27(20,17-33)19-8-10-21(28)11-9-19/h3,5-12,20H,4,13-17,28H2,1-2H3/t20-,27+/m1/s1
InChIKeyREHPOMXYTXWTQP-HRFSGMKKSA-N
XLogP4.68
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.65
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,5S)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]aniline?
The IUPAC name of 4-[(1R,5S)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]aniline (CID 89355425) is 4-[(1R,5S)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]aniline.
What is the SMILES notation for 4-[(1R,5S)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]aniline?
The canonical SMILES for 4-[(1R,5S)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]aniline is Cc1ccc2c(-c3nnc(SCCCN4C[C@H]5C[C@@]5(c5ccc(N)cc5)C4)n3C)cccc2n1.
What is the InChIKey of 4-[(1R,5S)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]aniline?
The InChIKey is REHPOMXYTXWTQP-HRFSGMKKSA-N. The full InChI is InChI=1S/C27H30N6S/c1-18-7-12-22-23(5-3-6-24(22)29-18)25-30-31-26(32(25)2)34-14-4-13-33-16-20-15-27(20,17-33)19-8-10-21(28)11-9-19/h3,5-12,20H,4,13-17,28H2,1-2H3/t20-,27+/m1/s1.
What are the key properties of 4-[(1R,5S)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]aniline?
4-[(1R,5S)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]aniline has a molecular weight of 470.65 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,5S)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]aniline is sourced from PubChem (CID 89355425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).