tert-butyl N-[4-[[[(3S)-1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]phenyl]-N-methylcarbamate

C32H38ClN5O4 — CID 140914492

IUPACtert-butyl N-[4-[[[(3S)-1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]phenyl]-N-methylcarbamate
SMILESCOc1cc(CO)c(-c2cn3ccc(N4CC[C@H](NCc5ccc(N(C)C(=O)OC(C)(C)C)cc5)C4)cc3n2)cc1Cl
InChIInChI=1S/C32H38ClN5O4/c1-32(2,3)42-31(40)36(4)24-8-6-21(7-9-24)17-34-23-10-12-37(18-23)25-11-13-38-19-28(35-30(38)15-25)26-16-27(33)29(41-5)14-22(26)20-39/h6-9,11,13-16,19,23,34,39H,10,12,17-18,20H2,1-5H3/t23-/m0/s1
InChIKeyNTAPHVNFPHNMKM-QHCPKHFHSA-N
MW592.14 g/mol
LogP5.90
Rot. Bonds8

About tert-butyl N-[4-[[[(3S)-1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]phenyl]-N-methylcarbamate

tert-butyl N-[4-[[[(3S)-1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]phenyl]-N-methylcarbamate (PubChem CID 140914492) has the molecular formula C32H38ClN5O4 and a molecular weight of 592.14 g/mol. Its IUPAC name is tert-butyl N-[4-[[[(3S)-1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]phenyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[[(3S)-1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]phenyl]-N-methylcarbamate
PubChem CID140914492
Molecular FormulaC32H38ClN5O4
Molecular Weight592.14 g/mol
Exact Mass591.26
IUPAC Nametert-butyl N-[4-[[[(3S)-1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]phenyl]-N-methylcarbamate
SMILESCOc1cc(CO)c(-c2cn3ccc(N4CC[C@H](NCc5ccc(N(C)C(=O)OC(C)(C)C)cc5)C4)cc3n2)cc1Cl
InChIInChI=1S/C32H38ClN5O4/c1-32(2,3)42-31(40)36(4)24-8-6-21(7-9-24)17-34-23-10-12-37(18-23)25-11-13-38-19-28(35-30(38)15-25)26-16-27(33)29(41-5)14-22(26)20-39/h6-9,11,13-16,19,23,34,39H,10,12,17-18,20H2,1-5H3/t23-/m0/s1
InChIKeyNTAPHVNFPHNMKM-QHCPKHFHSA-N
XLogP5.90
TPSA91.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.14
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[4-[[[(3S)-1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]phenyl]-N-methylcarbamate with MolForge

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Related Compounds

1-[3-[2-Chloro-4-[3-(cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]phenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 71575560
1-[(3-chloro-4-methoxyphenyl)methyl]-3-[2-ethyl-6-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]urea
CID 164623937
Tert-butyl 4-[[[4-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]cyclohexyl]amino]methyl]piperidine-1-carboxylate
CID 135334887
US10508109, Example 260
CID 135335064
propan-2-yl (1R,5S)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 135335122
tert-butyl 4-[1-[[(3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]ethyl]piperidine-1-carboxylate
CID 135335162
tert-butyl 4-[[(1S,5R)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methyl]piperidine-1-carboxylate
CID 135335169
tert-butyl N-[1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]carbamate
CID 135335211
tert-butyl (1R,5S)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 135335250
tert-butyl 4-[[[(3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]piperidine-1-carboxylate
CID 135335543
US10508109, Example 208
CID 140914392
US10508109, Example 104
CID 140914423

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[[(3S)-1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]phenyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[[[(3S)-1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]phenyl]-N-methylcarbamate (CID 140914492) is tert-butyl N-[4-[[[(3S)-1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]phenyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[[[(3S)-1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]phenyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[[[(3S)-1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]phenyl]-N-methylcarbamate is COc1cc(CO)c(-c2cn3ccc(N4CC[C@H](NCc5ccc(N(C)C(=O)OC(C)(C)C)cc5)C4)cc3n2)cc1Cl.
What is the InChIKey of tert-butyl N-[4-[[[(3S)-1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]phenyl]-N-methylcarbamate?
The InChIKey is NTAPHVNFPHNMKM-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H38ClN5O4/c1-32(2,3)42-31(40)36(4)24-8-6-21(7-9-24)17-34-23-10-12-37(18-23)25-11-13-38-19-28(35-30(38)15-25)26-16-27(33)29(41-5)14-22(26)20-39/h6-9,11,13-16,19,23,34,39H,10,12,17-18,20H2,1-5H3/t23-/m0/s1.
What are the key properties of tert-butyl N-[4-[[[(3S)-1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]phenyl]-N-methylcarbamate?
tert-butyl N-[4-[[[(3S)-1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]phenyl]-N-methylcarbamate has a molecular weight of 592.14 g/mol, XLogP of 5.90, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[[(3S)-1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]phenyl]-N-methylcarbamate is sourced from PubChem (CID 140914492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).