N-[(1S)-2-methyl-1-[7-(quinolin-8-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide

C21H28N6O2S — CID 28957624

IUPACN-[(1S)-2-methyl-1-[7-(quinolin-8-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide
SMILESCC(C)[C@H](NS(C)(=O)=O)c1nnc2n1CCN(Cc1cccc3cccnc13)CC2
InChIInChI=1S/C21H28N6O2S/c1-15(2)19(25-30(3,28)29)21-24-23-18-9-11-26(12-13-27(18)21)14-17-7-4-6-16-8-5-10-22-20(16)17/h4-8,10,15,19,25H,9,11-14H2,1-3H3/t19-/m0/s1
InChIKeyGREKQHBTQBTBOQ-IBGZPJMESA-N
MW428.56 g/mol
LogP2.13
Rot. Bonds6

About N-[(1S)-2-methyl-1-[7-(quinolin-8-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide

N-[(1S)-2-methyl-1-[7-(quinolin-8-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide (PubChem CID 28957624) has the molecular formula C21H28N6O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is N-[(1S)-2-methyl-1-[7-(quinolin-8-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1S)-2-methyl-1-[7-(quinolin-8-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide
PubChem CID28957624
Molecular FormulaC21H28N6O2S
Molecular Weight428.56 g/mol
Exact Mass428.20
IUPAC NameN-[(1S)-2-methyl-1-[7-(quinolin-8-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide
SMILESCC(C)[C@H](NS(C)(=O)=O)c1nnc2n1CCN(Cc1cccc3cccnc13)CC2
InChIInChI=1S/C21H28N6O2S/c1-15(2)19(25-30(3,28)29)21-24-23-18-9-11-26(12-13-27(18)21)14-17-7-4-6-16-8-5-10-22-20(16)17/h4-8,10,15,19,25H,9,11-14H2,1-3H3/t19-/m0/s1
InChIKeyGREKQHBTQBTBOQ-IBGZPJMESA-N
XLogP2.13
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-methyl-1-[7-(quinolin-8-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide?
The IUPAC name of N-[(1S)-2-methyl-1-[7-(quinolin-8-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide (CID 28957624) is N-[(1S)-2-methyl-1-[7-(quinolin-8-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide.
What is the SMILES notation for N-[(1S)-2-methyl-1-[7-(quinolin-8-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide?
The canonical SMILES for N-[(1S)-2-methyl-1-[7-(quinolin-8-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide is CC(C)[C@H](NS(C)(=O)=O)c1nnc2n1CCN(Cc1cccc3cccnc13)CC2.
What is the InChIKey of N-[(1S)-2-methyl-1-[7-(quinolin-8-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide?
The InChIKey is GREKQHBTQBTBOQ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H28N6O2S/c1-15(2)19(25-30(3,28)29)21-24-23-18-9-11-26(12-13-27(18)21)14-17-7-4-6-16-8-5-10-22-20(16)17/h4-8,10,15,19,25H,9,11-14H2,1-3H3/t19-/m0/s1.
What are the key properties of N-[(1S)-2-methyl-1-[7-(quinolin-8-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide?
N-[(1S)-2-methyl-1-[7-(quinolin-8-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide has a molecular weight of 428.56 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-methyl-1-[7-(quinolin-8-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide is sourced from PubChem (CID 28957624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).