N,N-dimethyl-3-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzamide

C33H42N10O3 — CID 129270079

IUPACN,N-dimethyl-3-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzamide
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5C[C@H]6CC[C@@H](C5)C6OCc5cccc(C(=O)N(C)C)c5)cccn4n3)cn2)CC1
InChIInChI=1S/C33H42N10O3/c1-38(2)32(45)24-7-4-6-23(16-24)22-46-30-25-9-10-26(30)19-41(18-25)28-8-5-11-43-31(28)36-33(37-43)35-27-17-34-42(20-27)21-29(44)40-14-12-39(3)13-15-40/h4-8,11,16-17,20,25-26,30H,9-10,12-15,18-19,21-22H2,1-3H3,(H,35,37)/t25-,26+,30?
InChIKeyPWYIRIQDADKLQC-ZAWMEEFFSA-N
MW626.77 g/mol
LogP2.58
Rot. Bonds9

About N,N-dimethyl-3-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzamide

N,N-dimethyl-3-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzamide (PubChem CID 129270079) has the molecular formula C33H42N10O3 and a molecular weight of 626.77 g/mol. Its IUPAC name is N,N-dimethyl-3-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzamide
PubChem CID129270079
Molecular FormulaC33H42N10O3
Molecular Weight626.77 g/mol
Exact Mass626.34
IUPAC NameN,N-dimethyl-3-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzamide
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5C[C@H]6CC[C@@H](C5)C6OCc5cccc(C(=O)N(C)C)c5)cccn4n3)cn2)CC1
InChIInChI=1S/C33H42N10O3/c1-38(2)32(45)24-7-4-6-23(16-24)22-46-30-25-9-10-26(30)19-41(18-25)28-8-5-11-43-31(28)36-33(37-43)35-27-17-34-42(20-27)21-29(44)40-14-12-39(3)13-15-40/h4-8,11,16-17,20,25-26,30H,9-10,12-15,18-19,21-22H2,1-3H3,(H,35,37)/t25-,26+,30?
InChIKeyPWYIRIQDADKLQC-ZAWMEEFFSA-N
XLogP2.58
TPSA116.37 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.77
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N,N-dimethyl-3-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzamide?
The IUPAC name of N,N-dimethyl-3-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzamide (CID 129270079) is N,N-dimethyl-3-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzamide.
What is the SMILES notation for N,N-dimethyl-3-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzamide?
The canonical SMILES for N,N-dimethyl-3-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzamide is CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5C[C@H]6CC[C@@H](C5)C6OCc5cccc(C(=O)N(C)C)c5)cccn4n3)cn2)CC1.
What is the InChIKey of N,N-dimethyl-3-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzamide?
The InChIKey is PWYIRIQDADKLQC-ZAWMEEFFSA-N. The full InChI is InChI=1S/C33H42N10O3/c1-38(2)32(45)24-7-4-6-23(16-24)22-46-30-25-9-10-26(30)19-41(18-25)28-8-5-11-43-31(28)36-33(37-43)35-27-17-34-42(20-27)21-29(44)40-14-12-39(3)13-15-40/h4-8,11,16-17,20,25-26,30H,9-10,12-15,18-19,21-22H2,1-3H3,(H,35,37)/t25-,26+,30?.
What are the key properties of N,N-dimethyl-3-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzamide?
N,N-dimethyl-3-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzamide has a molecular weight of 626.77 g/mol, XLogP of 2.58, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzamide is sourced from PubChem (CID 129270079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).