methyl 4-[7-[[3-(aminomethyl)phenyl]methylcarbamoyl]-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]benzoate

C30H33N5O3 — CID 23738412

IUPACmethyl 4-[7-[[3-(aminomethyl)phenyl]methylcarbamoyl]-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc3cc(C(=O)NCc4cccc(CN)c4)ccn3c2NC2CCCCC2)cc1
InChIInChI=1S/C30H33N5O3/c1-38-30(37)23-12-10-22(11-13-23)27-28(33-25-8-3-2-4-9-25)35-15-14-24(17-26(35)34-27)29(36)32-19-21-7-5-6-20(16-21)18-31/h5-7,10-17,25,33H,2-4,8-9,18-19,31H2,1H3,(H,32,36)
InChIKeyWAYIMSSSHWXCRC-UHFFFAOYSA-N
MW511.63 g/mol
LogP4.92
Rot. Bonds8

About methyl 4-[7-[[3-(aminomethyl)phenyl]methylcarbamoyl]-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]benzoate

methyl 4-[7-[[3-(aminomethyl)phenyl]methylcarbamoyl]-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]benzoate (PubChem CID 23738412) has the molecular formula C30H33N5O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is methyl 4-[7-[[3-(aminomethyl)phenyl]methylcarbamoyl]-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[7-[[3-(aminomethyl)phenyl]methylcarbamoyl]-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]benzoate
PubChem CID23738412
Molecular FormulaC30H33N5O3
Molecular Weight511.63 g/mol
Exact Mass511.26
IUPAC Namemethyl 4-[7-[[3-(aminomethyl)phenyl]methylcarbamoyl]-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc3cc(C(=O)NCc4cccc(CN)c4)ccn3c2NC2CCCCC2)cc1
InChIInChI=1S/C30H33N5O3/c1-38-30(37)23-12-10-22(11-13-23)27-28(33-25-8-3-2-4-9-25)35-15-14-24(17-26(35)34-27)29(36)32-19-21-7-5-6-20(16-21)18-31/h5-7,10-17,25,33H,2-4,8-9,18-19,31H2,1H3,(H,32,36)
InChIKeyWAYIMSSSHWXCRC-UHFFFAOYSA-N
XLogP4.92
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 4-[7-[[3-(aminomethyl)phenyl]methylcarbamoyl]-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[7-[[3-(aminomethyl)phenyl]methylcarbamoyl]-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]benzoate?
The IUPAC name of methyl 4-[7-[[3-(aminomethyl)phenyl]methylcarbamoyl]-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]benzoate (CID 23738412) is methyl 4-[7-[[3-(aminomethyl)phenyl]methylcarbamoyl]-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[7-[[3-(aminomethyl)phenyl]methylcarbamoyl]-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]benzoate?
The canonical SMILES for methyl 4-[7-[[3-(aminomethyl)phenyl]methylcarbamoyl]-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]benzoate is COC(=O)c1ccc(-c2nc3cc(C(=O)NCc4cccc(CN)c4)ccn3c2NC2CCCCC2)cc1.
What is the InChIKey of methyl 4-[7-[[3-(aminomethyl)phenyl]methylcarbamoyl]-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]benzoate?
The InChIKey is WAYIMSSSHWXCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3/c1-38-30(37)23-12-10-22(11-13-23)27-28(33-25-8-3-2-4-9-25)35-15-14-24(17-26(35)34-27)29(36)32-19-21-7-5-6-20(16-21)18-31/h5-7,10-17,25,33H,2-4,8-9,18-19,31H2,1H3,(H,32,36).
What are the key properties of methyl 4-[7-[[3-(aminomethyl)phenyl]methylcarbamoyl]-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]benzoate?
methyl 4-[7-[[3-(aminomethyl)phenyl]methylcarbamoyl]-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]benzoate has a molecular weight of 511.63 g/mol, XLogP of 4.92, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[7-[[3-(aminomethyl)phenyl]methylcarbamoyl]-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]benzoate is sourced from PubChem (CID 23738412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).