N-[[1-(4-hept-3-ynylcyclohexyl)imidazo[4,5-c][1,5]naphthyridin-2-yl]methyl]methanesulfonamide

C24H31N5O2S — CID 123883657

IUPACN-[[1-(4-hept-3-ynylcyclohexyl)imidazo[4,5-c][1,5]naphthyridin-2-yl]methyl]methanesulfonamide
SMILESCCCC#CCCC1CCC(n2c(CNS(C)(=O)=O)nc3cnc4cccnc4c32)CC1
InChIInChI=1S/C24H31N5O2S/c1-3-4-5-6-7-9-18-11-13-19(14-12-18)29-22(17-27-32(2,30)31)28-21-16-26-20-10-8-15-25-23(20)24(21)29/h8,10,15-16,18-19,27H,3-4,7,9,11-14,17H2,1-2H3
InChIKeyDQWKEZFPOKKNRA-UHFFFAOYSA-N
MW453.61 g/mol
LogP4.34
Rot. Bonds7

About N-[[1-(4-hept-3-ynylcyclohexyl)imidazo[4,5-c][1,5]naphthyridin-2-yl]methyl]methanesulfonamide

N-[[1-(4-hept-3-ynylcyclohexyl)imidazo[4,5-c][1,5]naphthyridin-2-yl]methyl]methanesulfonamide (PubChem CID 123883657) has the molecular formula C24H31N5O2S and a molecular weight of 453.61 g/mol. Its IUPAC name is N-[[1-(4-hept-3-ynylcyclohexyl)imidazo[4,5-c][1,5]naphthyridin-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[1-(4-hept-3-ynylcyclohexyl)imidazo[4,5-c][1,5]naphthyridin-2-yl]methyl]methanesulfonamide
PubChem CID123883657
Molecular FormulaC24H31N5O2S
Molecular Weight453.61 g/mol
Exact Mass453.22
IUPAC NameN-[[1-(4-hept-3-ynylcyclohexyl)imidazo[4,5-c][1,5]naphthyridin-2-yl]methyl]methanesulfonamide
SMILESCCCC#CCCC1CCC(n2c(CNS(C)(=O)=O)nc3cnc4cccnc4c32)CC1
InChIInChI=1S/C24H31N5O2S/c1-3-4-5-6-7-9-18-11-13-19(14-12-18)29-22(17-27-32(2,30)31)28-21-16-26-20-10-8-15-25-23(20)24(21)29/h8,10,15-16,18-19,27H,3-4,7,9,11-14,17H2,1-2H3
InChIKeyDQWKEZFPOKKNRA-UHFFFAOYSA-N
XLogP4.34
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-hept-3-ynylcyclohexyl)imidazo[4,5-c][1,5]naphthyridin-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[1-(4-hept-3-ynylcyclohexyl)imidazo[4,5-c][1,5]naphthyridin-2-yl]methyl]methanesulfonamide (CID 123883657) is N-[[1-(4-hept-3-ynylcyclohexyl)imidazo[4,5-c][1,5]naphthyridin-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[1-(4-hept-3-ynylcyclohexyl)imidazo[4,5-c][1,5]naphthyridin-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[1-(4-hept-3-ynylcyclohexyl)imidazo[4,5-c][1,5]naphthyridin-2-yl]methyl]methanesulfonamide is CCCC#CCCC1CCC(n2c(CNS(C)(=O)=O)nc3cnc4cccnc4c32)CC1.
What is the InChIKey of N-[[1-(4-hept-3-ynylcyclohexyl)imidazo[4,5-c][1,5]naphthyridin-2-yl]methyl]methanesulfonamide?
The InChIKey is DQWKEZFPOKKNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2S/c1-3-4-5-6-7-9-18-11-13-19(14-12-18)29-22(17-27-32(2,30)31)28-21-16-26-20-10-8-15-25-23(20)24(21)29/h8,10,15-16,18-19,27H,3-4,7,9,11-14,17H2,1-2H3.
What are the key properties of N-[[1-(4-hept-3-ynylcyclohexyl)imidazo[4,5-c][1,5]naphthyridin-2-yl]methyl]methanesulfonamide?
N-[[1-(4-hept-3-ynylcyclohexyl)imidazo[4,5-c][1,5]naphthyridin-2-yl]methyl]methanesulfonamide has a molecular weight of 453.61 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-hept-3-ynylcyclohexyl)imidazo[4,5-c][1,5]naphthyridin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 123883657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).