[(3S)-1-(6-carbamoyl-4-iodo-7-methoxyisoquinolin-1-yl)piperidin-3-yl] N-tert-butylcarbamate

C21H27IN4O4 — CID 175044745

IUPAC[(3S)-1-(6-carbamoyl-4-iodo-7-methoxyisoquinolin-1-yl)piperidin-3-yl] N-tert-butylcarbamate
SMILESCOc1cc2c(N3CCC[C@H](OC(=O)NC(C)(C)C)C3)ncc(I)c2cc1C(N)=O
InChIInChI=1S/C21H27IN4O4/c1-21(2,3)25-20(28)30-12-6-5-7-26(11-12)19-14-9-17(29-4)15(18(23)27)8-13(14)16(22)10-24-19/h8-10,12H,5-7,11H2,1-4H3,(H2,23,27)(H,25,28)/t12-/m0/s1
InChIKeyQPIGVFDSPSOKQX-LBPRGKRZSA-N
MW526.38 g/mol
LogP3.44
Rot. Bonds4

About [(3S)-1-(6-carbamoyl-4-iodo-7-methoxyisoquinolin-1-yl)piperidin-3-yl] N-tert-butylcarbamate

[(3S)-1-(6-carbamoyl-4-iodo-7-methoxyisoquinolin-1-yl)piperidin-3-yl] N-tert-butylcarbamate (PubChem CID 175044745) has the molecular formula C21H27IN4O4 and a molecular weight of 526.38 g/mol. Its IUPAC name is [(3S)-1-(6-carbamoyl-4-iodo-7-methoxyisoquinolin-1-yl)piperidin-3-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(3S)-1-(6-carbamoyl-4-iodo-7-methoxyisoquinolin-1-yl)piperidin-3-yl] N-tert-butylcarbamate
PubChem CID175044745
Molecular FormulaC21H27IN4O4
Molecular Weight526.38 g/mol
Exact Mass526.11
IUPAC Name[(3S)-1-(6-carbamoyl-4-iodo-7-methoxyisoquinolin-1-yl)piperidin-3-yl] N-tert-butylcarbamate
SMILESCOc1cc2c(N3CCC[C@H](OC(=O)NC(C)(C)C)C3)ncc(I)c2cc1C(N)=O
InChIInChI=1S/C21H27IN4O4/c1-21(2,3)25-20(28)30-12-6-5-7-26(11-12)19-14-9-17(29-4)15(18(23)27)8-13(14)16(22)10-24-19/h8-10,12H,5-7,11H2,1-4H3,(H2,23,27)(H,25,28)/t12-/m0/s1
InChIKeyQPIGVFDSPSOKQX-LBPRGKRZSA-N
XLogP3.44
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.38
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(6-carbamoyl-4-iodo-7-methoxyisoquinolin-1-yl)piperidin-3-yl] N-tert-butylcarbamate?
The IUPAC name of [(3S)-1-(6-carbamoyl-4-iodo-7-methoxyisoquinolin-1-yl)piperidin-3-yl] N-tert-butylcarbamate (CID 175044745) is [(3S)-1-(6-carbamoyl-4-iodo-7-methoxyisoquinolin-1-yl)piperidin-3-yl] N-tert-butylcarbamate.
What is the SMILES notation for [(3S)-1-(6-carbamoyl-4-iodo-7-methoxyisoquinolin-1-yl)piperidin-3-yl] N-tert-butylcarbamate?
The canonical SMILES for [(3S)-1-(6-carbamoyl-4-iodo-7-methoxyisoquinolin-1-yl)piperidin-3-yl] N-tert-butylcarbamate is COc1cc2c(N3CCC[C@H](OC(=O)NC(C)(C)C)C3)ncc(I)c2cc1C(N)=O.
What is the InChIKey of [(3S)-1-(6-carbamoyl-4-iodo-7-methoxyisoquinolin-1-yl)piperidin-3-yl] N-tert-butylcarbamate?
The InChIKey is QPIGVFDSPSOKQX-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H27IN4O4/c1-21(2,3)25-20(28)30-12-6-5-7-26(11-12)19-14-9-17(29-4)15(18(23)27)8-13(14)16(22)10-24-19/h8-10,12H,5-7,11H2,1-4H3,(H2,23,27)(H,25,28)/t12-/m0/s1.
What are the key properties of [(3S)-1-(6-carbamoyl-4-iodo-7-methoxyisoquinolin-1-yl)piperidin-3-yl] N-tert-butylcarbamate?
[(3S)-1-(6-carbamoyl-4-iodo-7-methoxyisoquinolin-1-yl)piperidin-3-yl] N-tert-butylcarbamate has a molecular weight of 526.38 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(6-carbamoyl-4-iodo-7-methoxyisoquinolin-1-yl)piperidin-3-yl] N-tert-butylcarbamate is sourced from PubChem (CID 175044745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).