(2S)-6-ethyl-N-[(1S)-1-[5-(2-ethyl-1-oxoisoquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide

C33H45N5O3 — CID 162506853

IUPAC(2S)-6-ethyl-N-[(1S)-1-[5-(2-ethyl-1-oxoisoquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2ccc3c(=O)n(CC)ccc3c2)[nH]1
InChIInChI=1S/C33H45N5O3/c1-4-25(39)10-8-7-9-11-28(36-31(40)27-21-33(27)15-18-37(5-2)19-16-33)30-34-22-29(35-30)24-12-13-26-23(20-24)14-17-38(6-3)32(26)41/h12-14,17,20,22,27-28H,4-11,15-16,18-19,21H2,1-3H3,(H,34,35)(H,36,40)/t27-,28+/m1/s1
InChIKeyYQLXDOKERMDPOT-IZLXSDGUSA-N
MW559.76 g/mol
LogP5.62
Rot. Bonds13

About (2S)-6-ethyl-N-[(1S)-1-[5-(2-ethyl-1-oxoisoquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide

(2S)-6-ethyl-N-[(1S)-1-[5-(2-ethyl-1-oxoisoquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 162506853) has the molecular formula C33H45N5O3 and a molecular weight of 559.76 g/mol. Its IUPAC name is (2S)-6-ethyl-N-[(1S)-1-[5-(2-ethyl-1-oxoisoquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2S)-6-ethyl-N-[(1S)-1-[5-(2-ethyl-1-oxoisoquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID162506853
Molecular FormulaC33H45N5O3
Molecular Weight559.76 g/mol
Exact Mass559.35
IUPAC Name(2S)-6-ethyl-N-[(1S)-1-[5-(2-ethyl-1-oxoisoquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2ccc3c(=O)n(CC)ccc3c2)[nH]1
InChIInChI=1S/C33H45N5O3/c1-4-25(39)10-8-7-9-11-28(36-31(40)27-21-33(27)15-18-37(5-2)19-16-33)30-34-22-29(35-30)24-12-13-26-23(20-24)14-17-38(6-3)32(26)41/h12-14,17,20,22,27-28H,4-11,15-16,18-19,21H2,1-3H3,(H,34,35)(H,36,40)/t27-,28+/m1/s1
InChIKeyYQLXDOKERMDPOT-IZLXSDGUSA-N
XLogP5.62
TPSA100.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.76
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-ethyl-N-[(1S)-1-[5-(2-ethyl-1-oxoisoquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-6-ethyl-N-[(1S)-1-[5-(2-ethyl-1-oxoisoquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 162506853) is (2S)-6-ethyl-N-[(1S)-1-[5-(2-ethyl-1-oxoisoquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-6-ethyl-N-[(1S)-1-[5-(2-ethyl-1-oxoisoquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-6-ethyl-N-[(1S)-1-[5-(2-ethyl-1-oxoisoquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2ccc3c(=O)n(CC)ccc3c2)[nH]1.
What is the InChIKey of (2S)-6-ethyl-N-[(1S)-1-[5-(2-ethyl-1-oxoisoquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is YQLXDOKERMDPOT-IZLXSDGUSA-N. The full InChI is InChI=1S/C33H45N5O3/c1-4-25(39)10-8-7-9-11-28(36-31(40)27-21-33(27)15-18-37(5-2)19-16-33)30-34-22-29(35-30)24-12-13-26-23(20-24)14-17-38(6-3)32(26)41/h12-14,17,20,22,27-28H,4-11,15-16,18-19,21H2,1-3H3,(H,34,35)(H,36,40)/t27-,28+/m1/s1.
What are the key properties of (2S)-6-ethyl-N-[(1S)-1-[5-(2-ethyl-1-oxoisoquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-6-ethyl-N-[(1S)-1-[5-(2-ethyl-1-oxoisoquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 559.76 g/mol, XLogP of 5.62, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-ethyl-N-[(1S)-1-[5-(2-ethyl-1-oxoisoquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 162506853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).