N-[(3R)-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide

C25H29N5O2S — CID 155277574

IUPACN-[(3R)-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide
SMILESCNc1c(C(=O)N[C@H]2COc3cc(N4CC5CCC(C4)N5)ccc3C2)sc2nc(C)ccc12
InChIInChI=1S/C25H29N5O2S/c1-14-3-8-20-22(26-2)23(33-25(20)27-14)24(31)29-18-9-15-4-7-19(10-21(15)32-13-18)30-11-16-5-6-17(12-30)28-16/h3-4,7-8,10,16-18,26,28H,5-6,9,11-13H2,1-2H3,(H,29,31)/t16?,17?,18-/m1/s1
InChIKeyWTGNDKCABSWCMB-DAWZGUTISA-N
MW463.61 g/mol
LogP3.32
Rot. Bonds4

About N-[(3R)-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide

N-[(3R)-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 155277574) has the molecular formula C25H29N5O2S and a molecular weight of 463.61 g/mol. Its IUPAC name is N-[(3R)-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID155277574
Molecular FormulaC25H29N5O2S
Molecular Weight463.61 g/mol
Exact Mass463.20
IUPAC NameN-[(3R)-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide
SMILESCNc1c(C(=O)N[C@H]2COc3cc(N4CC5CCC(C4)N5)ccc3C2)sc2nc(C)ccc12
InChIInChI=1S/C25H29N5O2S/c1-14-3-8-20-22(26-2)23(33-25(20)27-14)24(31)29-18-9-15-4-7-19(10-21(15)32-13-18)30-11-16-5-6-17(12-30)28-16/h3-4,7-8,10,16-18,26,28H,5-6,9,11-13H2,1-2H3,(H,29,31)/t16?,17?,18-/m1/s1
InChIKeyWTGNDKCABSWCMB-DAWZGUTISA-N
XLogP3.32
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(3R)-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of N-[(3R)-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide (CID 155277574) is N-[(3R)-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for N-[(3R)-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for N-[(3R)-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide is CNc1c(C(=O)N[C@H]2COc3cc(N4CC5CCC(C4)N5)ccc3C2)sc2nc(C)ccc12.
What is the InChIKey of N-[(3R)-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is WTGNDKCABSWCMB-DAWZGUTISA-N. The full InChI is InChI=1S/C25H29N5O2S/c1-14-3-8-20-22(26-2)23(33-25(20)27-14)24(31)29-18-9-15-4-7-19(10-21(15)32-13-18)30-11-16-5-6-17(12-30)28-16/h3-4,7-8,10,16-18,26,28H,5-6,9,11-13H2,1-2H3,(H,29,31)/t16?,17?,18-/m1/s1.
What are the key properties of N-[(3R)-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide?
N-[(3R)-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 463.61 g/mol, XLogP of 3.32, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-7-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3,4-dihydro-2H-chromen-3-yl]-6-methyl-3-(methylamino)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 155277574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).