tert-butyl 2-(3-methyl-4-naphthalen-2-yl-3H-pyrrol-2-yl)-6-(2-oxo-2-phenylmethoxyethyl)azonane-1-carboxylate

C37H44N2O4 — CID 135163619

IUPACtert-butyl 2-(3-methyl-4-naphthalen-2-yl-3H-pyrrol-2-yl)-6-(2-oxo-2-phenylmethoxyethyl)azonane-1-carboxylate
SMILESCC1C(c2ccc3ccccc3c2)=CN=C1C1CCCC(CC(=O)OCc2ccccc2)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C37H44N2O4/c1-26-32(31-20-19-29-16-8-9-17-30(29)23-31)24-38-35(26)33-18-10-14-27(15-11-21-39(33)36(41)43-37(2,3)4)22-34(40)42-25-28-12-6-5-7-13-28/h5-9,12-13,16-17,19-20,23-24,26-27,33H,10-11,14-15,18,21-22,25H2,1-4H3
InChIKeySRADRPHOYGVYDW-UHFFFAOYSA-N
MW580.77 g/mol
LogP8.59
Rot. Bonds6

About tert-butyl 2-(3-methyl-4-naphthalen-2-yl-3H-pyrrol-2-yl)-6-(2-oxo-2-phenylmethoxyethyl)azonane-1-carboxylate

tert-butyl 2-(3-methyl-4-naphthalen-2-yl-3H-pyrrol-2-yl)-6-(2-oxo-2-phenylmethoxyethyl)azonane-1-carboxylate (PubChem CID 135163619) has the molecular formula C37H44N2O4 and a molecular weight of 580.77 g/mol. Its IUPAC name is tert-butyl 2-(3-methyl-4-naphthalen-2-yl-3H-pyrrol-2-yl)-6-(2-oxo-2-phenylmethoxyethyl)azonane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-methyl-4-naphthalen-2-yl-3H-pyrrol-2-yl)-6-(2-oxo-2-phenylmethoxyethyl)azonane-1-carboxylate
PubChem CID135163619
Molecular FormulaC37H44N2O4
Molecular Weight580.77 g/mol
Exact Mass580.33
IUPAC Nametert-butyl 2-(3-methyl-4-naphthalen-2-yl-3H-pyrrol-2-yl)-6-(2-oxo-2-phenylmethoxyethyl)azonane-1-carboxylate
SMILESCC1C(c2ccc3ccccc3c2)=CN=C1C1CCCC(CC(=O)OCc2ccccc2)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C37H44N2O4/c1-26-32(31-20-19-29-16-8-9-17-30(29)23-31)24-38-35(26)33-18-10-14-27(15-11-21-39(33)36(41)43-37(2,3)4)22-34(40)42-25-28-12-6-5-7-13-28/h5-9,12-13,16-17,19-20,23-24,26-27,33H,10-11,14-15,18,21-22,25H2,1-4H3
InChIKeySRADRPHOYGVYDW-UHFFFAOYSA-N
XLogP8.59
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.77
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-methyl-4-naphthalen-2-yl-3H-pyrrol-2-yl)-6-(2-oxo-2-phenylmethoxyethyl)azonane-1-carboxylate?
The IUPAC name of tert-butyl 2-(3-methyl-4-naphthalen-2-yl-3H-pyrrol-2-yl)-6-(2-oxo-2-phenylmethoxyethyl)azonane-1-carboxylate (CID 135163619) is tert-butyl 2-(3-methyl-4-naphthalen-2-yl-3H-pyrrol-2-yl)-6-(2-oxo-2-phenylmethoxyethyl)azonane-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-methyl-4-naphthalen-2-yl-3H-pyrrol-2-yl)-6-(2-oxo-2-phenylmethoxyethyl)azonane-1-carboxylate?
The canonical SMILES for tert-butyl 2-(3-methyl-4-naphthalen-2-yl-3H-pyrrol-2-yl)-6-(2-oxo-2-phenylmethoxyethyl)azonane-1-carboxylate is CC1C(c2ccc3ccccc3c2)=CN=C1C1CCCC(CC(=O)OCc2ccccc2)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(3-methyl-4-naphthalen-2-yl-3H-pyrrol-2-yl)-6-(2-oxo-2-phenylmethoxyethyl)azonane-1-carboxylate?
The InChIKey is SRADRPHOYGVYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N2O4/c1-26-32(31-20-19-29-16-8-9-17-30(29)23-31)24-38-35(26)33-18-10-14-27(15-11-21-39(33)36(41)43-37(2,3)4)22-34(40)42-25-28-12-6-5-7-13-28/h5-9,12-13,16-17,19-20,23-24,26-27,33H,10-11,14-15,18,21-22,25H2,1-4H3.
What are the key properties of tert-butyl 2-(3-methyl-4-naphthalen-2-yl-3H-pyrrol-2-yl)-6-(2-oxo-2-phenylmethoxyethyl)azonane-1-carboxylate?
tert-butyl 2-(3-methyl-4-naphthalen-2-yl-3H-pyrrol-2-yl)-6-(2-oxo-2-phenylmethoxyethyl)azonane-1-carboxylate has a molecular weight of 580.77 g/mol, XLogP of 8.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-methyl-4-naphthalen-2-yl-3H-pyrrol-2-yl)-6-(2-oxo-2-phenylmethoxyethyl)azonane-1-carboxylate is sourced from PubChem (CID 135163619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).