6-chloro-2-ethyl-N-[[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide

C28H29ClN4O2 — CID 155558335

IUPAC6-chloro-2-ethyl-N-[[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
SMILESCCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc2c(c1)CCN(Cc1ccc(OC)cc1)C2
InChIInChI=1S/C28H29ClN4O2/c1-3-25-27(33-18-23(29)8-11-26(33)31-25)28(34)30-15-20-4-7-22-17-32(13-12-21(22)14-20)16-19-5-9-24(35-2)10-6-19/h4-11,14,18H,3,12-13,15-17H2,1-2H3,(H,30,34)
InChIKeyKMVKTTONBSGKSZ-UHFFFAOYSA-N
MW489.02 g/mol
LogP5.05
Rot. Bonds7

About 6-chloro-2-ethyl-N-[[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide

6-chloro-2-ethyl-N-[[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 155558335) has the molecular formula C28H29ClN4O2 and a molecular weight of 489.02 g/mol. Its IUPAC name is 6-chloro-2-ethyl-N-[[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-2-ethyl-N-[[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
PubChem CID155558335
Molecular FormulaC28H29ClN4O2
Molecular Weight489.02 g/mol
Exact Mass488.20
IUPAC Name6-chloro-2-ethyl-N-[[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
SMILESCCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc2c(c1)CCN(Cc1ccc(OC)cc1)C2
InChIInChI=1S/C28H29ClN4O2/c1-3-25-27(33-18-23(29)8-11-26(33)31-25)28(34)30-15-20-4-7-22-17-32(13-12-21(22)14-20)16-19-5-9-24(35-2)10-6-19/h4-11,14,18H,3,12-13,15-17H2,1-2H3,(H,30,34)
InChIKeyKMVKTTONBSGKSZ-UHFFFAOYSA-N
XLogP5.05
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.02
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-ethyl-N-[[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-2-ethyl-N-[[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide (CID 155558335) is 6-chloro-2-ethyl-N-[[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-2-ethyl-N-[[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-2-ethyl-N-[[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide is CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc2c(c1)CCN(Cc1ccc(OC)cc1)C2.
What is the InChIKey of 6-chloro-2-ethyl-N-[[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide?
The InChIKey is KMVKTTONBSGKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O2/c1-3-25-27(33-18-23(29)8-11-26(33)31-25)28(34)30-15-20-4-7-22-17-32(13-12-21(22)14-20)16-19-5-9-24(35-2)10-6-19/h4-11,14,18H,3,12-13,15-17H2,1-2H3,(H,30,34).
What are the key properties of 6-chloro-2-ethyl-N-[[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide?
6-chloro-2-ethyl-N-[[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 489.02 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-ethyl-N-[[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 155558335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).