ethyl 5-[2-(tert-butylcarbamoyl)-8-[3-oxo-3-[(2R)-2-phenylcyclopropyl]propyl]-3,4-dihydro-1H-isoquinolin-5-yl]pyridine-3-carboxylate

C34H39N3O4 — CID 152785035

IUPACethyl 5-[2-(tert-butylcarbamoyl)-8-[3-oxo-3-[(2R)-2-phenylcyclopropyl]propyl]-3,4-dihydro-1H-isoquinolin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2ccc(CCC(=O)C3C[C@H]3c3ccccc3)c3c2CCN(C(=O)NC(C)(C)C)C3)c1
InChIInChI=1S/C34H39N3O4/c1-5-41-32(39)25-17-24(19-35-20-25)26-13-11-23(12-14-31(38)29-18-28(29)22-9-7-6-8-10-22)30-21-37(16-15-27(26)30)33(40)36-34(2,3)4/h6-11,13,17,19-20,28-29H,5,12,14-16,18,21H2,1-4H3,(H,36,40)/t28-,29?/m0/s1
InChIKeyRUQSHFCZZBOHHX-XLTVJXRZSA-N
MW553.70 g/mol
LogP6.10
Rot. Bonds8

About ethyl 5-[2-(tert-butylcarbamoyl)-8-[3-oxo-3-[(2R)-2-phenylcyclopropyl]propyl]-3,4-dihydro-1H-isoquinolin-5-yl]pyridine-3-carboxylate

ethyl 5-[2-(tert-butylcarbamoyl)-8-[3-oxo-3-[(2R)-2-phenylcyclopropyl]propyl]-3,4-dihydro-1H-isoquinolin-5-yl]pyridine-3-carboxylate (PubChem CID 152785035) has the molecular formula C34H39N3O4 and a molecular weight of 553.70 g/mol. Its IUPAC name is ethyl 5-[2-(tert-butylcarbamoyl)-8-[3-oxo-3-[(2R)-2-phenylcyclopropyl]propyl]-3,4-dihydro-1H-isoquinolin-5-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(tert-butylcarbamoyl)-8-[3-oxo-3-[(2R)-2-phenylcyclopropyl]propyl]-3,4-dihydro-1H-isoquinolin-5-yl]pyridine-3-carboxylate
PubChem CID152785035
Molecular FormulaC34H39N3O4
Molecular Weight553.70 g/mol
Exact Mass553.29
IUPAC Nameethyl 5-[2-(tert-butylcarbamoyl)-8-[3-oxo-3-[(2R)-2-phenylcyclopropyl]propyl]-3,4-dihydro-1H-isoquinolin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2ccc(CCC(=O)C3C[C@H]3c3ccccc3)c3c2CCN(C(=O)NC(C)(C)C)C3)c1
InChIInChI=1S/C34H39N3O4/c1-5-41-32(39)25-17-24(19-35-20-25)26-13-11-23(12-14-31(38)29-18-28(29)22-9-7-6-8-10-22)30-21-37(16-15-27(26)30)33(40)36-34(2,3)4/h6-11,13,17,19-20,28-29H,5,12,14-16,18,21H2,1-4H3,(H,36,40)/t28-,29?/m0/s1
InChIKeyRUQSHFCZZBOHHX-XLTVJXRZSA-N
XLogP6.10
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.70
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(tert-butylcarbamoyl)-8-[3-oxo-3-[(2R)-2-phenylcyclopropyl]propyl]-3,4-dihydro-1H-isoquinolin-5-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[2-(tert-butylcarbamoyl)-8-[3-oxo-3-[(2R)-2-phenylcyclopropyl]propyl]-3,4-dihydro-1H-isoquinolin-5-yl]pyridine-3-carboxylate (CID 152785035) is ethyl 5-[2-(tert-butylcarbamoyl)-8-[3-oxo-3-[(2R)-2-phenylcyclopropyl]propyl]-3,4-dihydro-1H-isoquinolin-5-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(tert-butylcarbamoyl)-8-[3-oxo-3-[(2R)-2-phenylcyclopropyl]propyl]-3,4-dihydro-1H-isoquinolin-5-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(tert-butylcarbamoyl)-8-[3-oxo-3-[(2R)-2-phenylcyclopropyl]propyl]-3,4-dihydro-1H-isoquinolin-5-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2ccc(CCC(=O)C3C[C@H]3c3ccccc3)c3c2CCN(C(=O)NC(C)(C)C)C3)c1.
What is the InChIKey of ethyl 5-[2-(tert-butylcarbamoyl)-8-[3-oxo-3-[(2R)-2-phenylcyclopropyl]propyl]-3,4-dihydro-1H-isoquinolin-5-yl]pyridine-3-carboxylate?
The InChIKey is RUQSHFCZZBOHHX-XLTVJXRZSA-N. The full InChI is InChI=1S/C34H39N3O4/c1-5-41-32(39)25-17-24(19-35-20-25)26-13-11-23(12-14-31(38)29-18-28(29)22-9-7-6-8-10-22)30-21-37(16-15-27(26)30)33(40)36-34(2,3)4/h6-11,13,17,19-20,28-29H,5,12,14-16,18,21H2,1-4H3,(H,36,40)/t28-,29?/m0/s1.
What are the key properties of ethyl 5-[2-(tert-butylcarbamoyl)-8-[3-oxo-3-[(2R)-2-phenylcyclopropyl]propyl]-3,4-dihydro-1H-isoquinolin-5-yl]pyridine-3-carboxylate?
ethyl 5-[2-(tert-butylcarbamoyl)-8-[3-oxo-3-[(2R)-2-phenylcyclopropyl]propyl]-3,4-dihydro-1H-isoquinolin-5-yl]pyridine-3-carboxylate has a molecular weight of 553.70 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(tert-butylcarbamoyl)-8-[3-oxo-3-[(2R)-2-phenylcyclopropyl]propyl]-3,4-dihydro-1H-isoquinolin-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 152785035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).