ethyl 4-[[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]amino]-4-oxobutanoate

C35H43N7O5 — CID 164555710

IUPACethyl 4-[[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N[C@H](C)c1ccc2cc(-c3nc4cc(C(=O)N5[C@H]6CC[C@@H]5[C@H](N)C6)cc(OC)n4c3C)n(CC3CC3)c2n1
InChIInChI=1S/C35H43N7O5/c1-5-47-32(44)13-12-30(43)37-19(2)26-10-8-22-14-28(40(34(22)38-26)18-21-6-7-21)33-20(3)41-29(39-33)15-23(16-31(41)46-4)35(45)42-24-9-11-27(42)25(36)17-24/h8,10,14-16,19,21,24-25,27H,5-7,9,11-13,17-18,36H2,1-4H3,(H,37,43)/t19-,24+,25-,27-/m1/s1
InChIKeyGZRNAHRXMYBIST-RWCYZESJSA-N
MW641.77 g/mol
LogP4.30
Rot. Bonds11

About ethyl 4-[[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]amino]-4-oxobutanoate

ethyl 4-[[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]amino]-4-oxobutanoate (PubChem CID 164555710) has the molecular formula C35H43N7O5 and a molecular weight of 641.77 g/mol. Its IUPAC name is ethyl 4-[[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]amino]-4-oxobutanoate
PubChem CID164555710
Molecular FormulaC35H43N7O5
Molecular Weight641.77 g/mol
Exact Mass641.33
IUPAC Nameethyl 4-[[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N[C@H](C)c1ccc2cc(-c3nc4cc(C(=O)N5[C@H]6CC[C@@H]5[C@H](N)C6)cc(OC)n4c3C)n(CC3CC3)c2n1
InChIInChI=1S/C35H43N7O5/c1-5-47-32(44)13-12-30(43)37-19(2)26-10-8-22-14-28(40(34(22)38-26)18-21-6-7-21)33-20(3)41-29(39-33)15-23(16-31(41)46-4)35(45)42-24-9-11-27(42)25(36)17-24/h8,10,14-16,19,21,24-25,27H,5-7,9,11-13,17-18,36H2,1-4H3,(H,37,43)/t19-,24+,25-,27-/m1/s1
InChIKeyGZRNAHRXMYBIST-RWCYZESJSA-N
XLogP4.30
TPSA146.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.77
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 4-[[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]amino]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]amino]-4-oxobutanoate (CID 164555710) is ethyl 4-[[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]amino]-4-oxobutanoate is CCOC(=O)CCC(=O)N[C@H](C)c1ccc2cc(-c3nc4cc(C(=O)N5[C@H]6CC[C@@H]5[C@H](N)C6)cc(OC)n4c3C)n(CC3CC3)c2n1.
What is the InChIKey of ethyl 4-[[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]amino]-4-oxobutanoate?
The InChIKey is GZRNAHRXMYBIST-RWCYZESJSA-N. The full InChI is InChI=1S/C35H43N7O5/c1-5-47-32(44)13-12-30(43)37-19(2)26-10-8-22-14-28(40(34(22)38-26)18-21-6-7-21)33-20(3)41-29(39-33)15-23(16-31(41)46-4)35(45)42-24-9-11-27(42)25(36)17-24/h8,10,14-16,19,21,24-25,27H,5-7,9,11-13,17-18,36H2,1-4H3,(H,37,43)/t19-,24+,25-,27-/m1/s1.
What are the key properties of ethyl 4-[[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]amino]-4-oxobutanoate?
ethyl 4-[[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]amino]-4-oxobutanoate has a molecular weight of 641.77 g/mol, XLogP of 4.30, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(1R)-1-[2-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]amino]-4-oxobutanoate is sourced from PubChem (CID 164555710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).