tert-butyl (1S,5S)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C27H33ClN4O4 — CID 135335249

IUPACtert-butyl (1S,5S)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1cc(OC)c(-c2cn3ccc(NC4C[C@@H]5CC[C@@H](C4)N5C(=O)OC(C)(C)C)cc3n2)cc1Cl
InChIInChI=1S/C27H33ClN4O4/c1-27(2,3)36-26(33)32-18-6-7-19(32)11-17(10-18)29-16-8-9-31-15-22(30-25(31)12-16)20-13-21(28)24(35-5)14-23(20)34-4/h8-9,12-15,17-19,29H,6-7,10-11H2,1-5H3/t18-,19-/m0/s1
InChIKeyCXSCIENFAQQOCS-OALUTQOASA-N
MW513.04 g/mol
LogP6.01
Rot. Bonds5

About tert-butyl (1S,5S)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,5S)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 135335249) has the molecular formula C27H33ClN4O4 and a molecular weight of 513.04 g/mol. Its IUPAC name is tert-butyl (1S,5S)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5S)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID135335249
Molecular FormulaC27H33ClN4O4
Molecular Weight513.04 g/mol
Exact Mass512.22
IUPAC Nametert-butyl (1S,5S)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1cc(OC)c(-c2cn3ccc(NC4C[C@@H]5CC[C@@H](C4)N5C(=O)OC(C)(C)C)cc3n2)cc1Cl
InChIInChI=1S/C27H33ClN4O4/c1-27(2,3)36-26(33)32-18-6-7-19(32)11-17(10-18)29-16-8-9-31-15-22(30-25(31)12-16)20-13-21(28)24(35-5)14-23(20)34-4/h8-9,12-15,17-19,29H,6-7,10-11H2,1-5H3/t18-,19-/m0/s1
InChIKeyCXSCIENFAQQOCS-OALUTQOASA-N
XLogP6.01
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.04
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (1S,5S)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

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
propan-2-yl (1S,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 135335121
propan-2-yl 3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 135335120
2-amino-N-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]acetamide
CID 135335412
2-(5-chloro-2,4-dimethoxyphenyl)-N-methylimidazo[1,2-a]pyridin-7-amine
CID 135335373
tert-butyl 4-[[[1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperidin-3-yl]amino]methyl]piperidine-1-carboxylate
CID 135335178
(2S,3R)-2-amino-N-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-3-methylpentanamide
CID 135334896
[1-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 135334990
[1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-2-iodopiperidin-4-yl]carbamic acid
CID 135335365
tert-butyl N-[4-[[[(3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]methyl]phenyl]-N-methylcarbamate
CID 140914752
tert-butyl N-[2-[4-chloro-2-[7-(4-cyclopropylsulfonylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]-5-methoxyphenoxy]ethyl]carbamate
CID 140914828
tert-butyl 4-[[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperidine-4-carbonyl]amino]piperidine-1-carboxylate
CID 140914371

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5S)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,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 135335249) is tert-butyl (1S,5S)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,5S)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,5S)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is COc1cc(OC)c(-c2cn3ccc(NC4C[C@@H]5CC[C@@H](C4)N5C(=O)OC(C)(C)C)cc3n2)cc1Cl.
What is the InChIKey of tert-butyl (1S,5S)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is CXSCIENFAQQOCS-OALUTQOASA-N. The full InChI is InChI=1S/C27H33ClN4O4/c1-27(2,3)36-26(33)32-18-6-7-19(32)11-17(10-18)29-16-8-9-31-15-22(30-25(31)12-16)20-13-21(28)24(35-5)14-23(20)34-4/h8-9,12-15,17-19,29H,6-7,10-11H2,1-5H3/t18-,19-/m0/s1.
What are the key properties of tert-butyl (1S,5S)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,5S)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 513.04 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5S)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 135335249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).