[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[8-[(1R)-1-methoxyethyl]-6-propan-2-ylimidazo[1,2-a]pyridin-2-yl]methanone

C28H36N4O3 — CID 156518085

IUPAC[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[8-[(1R)-1-methoxyethyl]-6-propan-2-ylimidazo[1,2-a]pyridin-2-yl]methanone
SMILESCO[C@H](C)c1cc(C(C)C)cn2cc(C(=O)N3CC[C@H](N4CCc5ccccc5C4)[C@@H](O)C3)nc12
InChIInChI=1S/C28H36N4O3/c1-18(2)22-13-23(19(3)35-4)27-29-24(16-32(27)15-22)28(34)31-12-10-25(26(33)17-31)30-11-9-20-7-5-6-8-21(20)14-30/h5-8,13,15-16,18-19,25-26,33H,9-12,14,17H2,1-4H3/t19-,25+,26+/m1/s1
InChIKeyKLJFMQAJVKUASC-PBXQCXKZSA-N
MW476.62 g/mol
LogP3.80
Rot. Bonds5

About [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[8-[(1R)-1-methoxyethyl]-6-propan-2-ylimidazo[1,2-a]pyridin-2-yl]methanone

[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[8-[(1R)-1-methoxyethyl]-6-propan-2-ylimidazo[1,2-a]pyridin-2-yl]methanone (PubChem CID 156518085) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[8-[(1R)-1-methoxyethyl]-6-propan-2-ylimidazo[1,2-a]pyridin-2-yl]methanone.

Molecular Properties

Compound Name[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[8-[(1R)-1-methoxyethyl]-6-propan-2-ylimidazo[1,2-a]pyridin-2-yl]methanone
PubChem CID156518085
Molecular FormulaC28H36N4O3
Molecular Weight476.62 g/mol
Exact Mass476.28
IUPAC Name[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[8-[(1R)-1-methoxyethyl]-6-propan-2-ylimidazo[1,2-a]pyridin-2-yl]methanone
SMILESCO[C@H](C)c1cc(C(C)C)cn2cc(C(=O)N3CC[C@H](N4CCc5ccccc5C4)[C@@H](O)C3)nc12
InChIInChI=1S/C28H36N4O3/c1-18(2)22-13-23(19(3)35-4)27-29-24(16-32(27)15-22)28(34)31-12-10-25(26(33)17-31)30-11-9-20-7-5-6-8-21(20)14-30/h5-8,13,15-16,18-19,25-26,33H,9-12,14,17H2,1-4H3/t19-,25+,26+/m1/s1
InChIKeyKLJFMQAJVKUASC-PBXQCXKZSA-N
XLogP3.80
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[8-[(1R)-1-methoxyethyl]-6-propan-2-ylimidazo[1,2-a]pyridin-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[8-[(1R)-1-methoxyethyl]-6-propan-2-ylimidazo[1,2-a]pyridin-2-yl]methanone?
The IUPAC name of [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[8-[(1R)-1-methoxyethyl]-6-propan-2-ylimidazo[1,2-a]pyridin-2-yl]methanone (CID 156518085) is [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[8-[(1R)-1-methoxyethyl]-6-propan-2-ylimidazo[1,2-a]pyridin-2-yl]methanone.
What is the SMILES notation for [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[8-[(1R)-1-methoxyethyl]-6-propan-2-ylimidazo[1,2-a]pyridin-2-yl]methanone?
The canonical SMILES for [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[8-[(1R)-1-methoxyethyl]-6-propan-2-ylimidazo[1,2-a]pyridin-2-yl]methanone is CO[C@H](C)c1cc(C(C)C)cn2cc(C(=O)N3CC[C@H](N4CCc5ccccc5C4)[C@@H](O)C3)nc12.
What is the InChIKey of [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[8-[(1R)-1-methoxyethyl]-6-propan-2-ylimidazo[1,2-a]pyridin-2-yl]methanone?
The InChIKey is KLJFMQAJVKUASC-PBXQCXKZSA-N. The full InChI is InChI=1S/C28H36N4O3/c1-18(2)22-13-23(19(3)35-4)27-29-24(16-32(27)15-22)28(34)31-12-10-25(26(33)17-31)30-11-9-20-7-5-6-8-21(20)14-30/h5-8,13,15-16,18-19,25-26,33H,9-12,14,17H2,1-4H3/t19-,25+,26+/m1/s1.
What are the key properties of [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[8-[(1R)-1-methoxyethyl]-6-propan-2-ylimidazo[1,2-a]pyridin-2-yl]methanone?
[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[8-[(1R)-1-methoxyethyl]-6-propan-2-ylimidazo[1,2-a]pyridin-2-yl]methanone has a molecular weight of 476.62 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[8-[(1R)-1-methoxyethyl]-6-propan-2-ylimidazo[1,2-a]pyridin-2-yl]methanone is sourced from PubChem (CID 156518085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).