(2S)-N-[(1S)-1-[5-(9H-carbazol-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide

C33H41N5O2 — CID 162662773

IUPAC(2S)-N-[(1S)-1-[5-(9H-carbazol-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3[nH]c4ccccc4c3c2)[nH]1
InChIInChI=1S/C33H41N5O2/c1-3-23(39)9-5-4-6-12-29(37-32(40)26-20-33(26)15-17-38(2)18-16-33)31-34-21-30(36-31)22-13-14-28-25(19-22)24-10-7-8-11-27(24)35-28/h7-8,10-11,13-14,19,21,26,29,35H,3-6,9,12,15-18,20H2,1-2H3,(H,34,36)(H,37,40)/t26-,29+/m1/s1
InChIKeyWEWJFMNQRDNQRG-UHSQPCAPSA-N
MW539.72 g/mol
LogP6.53
Rot. Bonds11

About (2S)-N-[(1S)-1-[5-(9H-carbazol-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide

(2S)-N-[(1S)-1-[5-(9H-carbazol-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 162662773) has the molecular formula C33H41N5O2 and a molecular weight of 539.72 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[5-(9H-carbazol-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-[5-(9H-carbazol-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID162662773
Molecular FormulaC33H41N5O2
Molecular Weight539.72 g/mol
Exact Mass539.33
IUPAC Name(2S)-N-[(1S)-1-[5-(9H-carbazol-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3[nH]c4ccccc4c3c2)[nH]1
InChIInChI=1S/C33H41N5O2/c1-3-23(39)9-5-4-6-12-29(37-32(40)26-20-33(26)15-17-38(2)18-16-33)31-34-21-30(36-31)22-13-14-28-25(19-22)24-10-7-8-11-27(24)35-28/h7-8,10-11,13-14,19,21,26,29,35H,3-6,9,12,15-18,20H2,1-2H3,(H,34,36)(H,37,40)/t26-,29+/m1/s1
InChIKeyWEWJFMNQRDNQRG-UHSQPCAPSA-N
XLogP6.53
TPSA93.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.72
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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)-N-[(1S)-1-[5-(9H-carbazol-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-[5-(9H-carbazol-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide (CID 162662773) is (2S)-N-[(1S)-1-[5-(9H-carbazol-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-[5-(9H-carbazol-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-[5-(9H-carbazol-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3[nH]c4ccccc4c3c2)[nH]1.
What is the InChIKey of (2S)-N-[(1S)-1-[5-(9H-carbazol-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is WEWJFMNQRDNQRG-UHSQPCAPSA-N. The full InChI is InChI=1S/C33H41N5O2/c1-3-23(39)9-5-4-6-12-29(37-32(40)26-20-33(26)15-17-38(2)18-16-33)31-34-21-30(36-31)22-13-14-28-25(19-22)24-10-7-8-11-27(24)35-28/h7-8,10-11,13-14,19,21,26,29,35H,3-6,9,12,15-18,20H2,1-2H3,(H,34,36)(H,37,40)/t26-,29+/m1/s1.
What are the key properties of (2S)-N-[(1S)-1-[5-(9H-carbazol-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-N-[(1S)-1-[5-(9H-carbazol-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 539.72 g/mol, XLogP of 6.53, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-[5-(9H-carbazol-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 162662773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).