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

C30H41N5O2 — CID 162506662

IUPAC(2S)-6-methyl-N-[(1S)-1-[5-(1-methylindol-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cn(C)c3ccccc23)[nH]1
InChIInChI=1S/C30H41N5O2/c1-4-21(36)10-6-5-7-12-25(33-29(37)24-18-30(24)14-16-34(2)17-15-30)28-31-19-26(32-28)23-20-35(3)27-13-9-8-11-22(23)27/h8-9,11,13,19-20,24-25H,4-7,10,12,14-18H2,1-3H3,(H,31,32)(H,33,37)/t24-,25+/m1/s1
InChIKeyTWXZUFPTRMFTBN-RPBOFIJWSA-N
MW503.69 g/mol
LogP5.39
Rot. Bonds11

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

(2S)-6-methyl-N-[(1S)-1-[5-(1-methylindol-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 162506662) has the molecular formula C30H41N5O2 and a molecular weight of 503.69 g/mol. Its IUPAC name is (2S)-6-methyl-N-[(1S)-1-[5-(1-methylindol-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2S)-6-methyl-N-[(1S)-1-[5-(1-methylindol-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID162506662
Molecular FormulaC30H41N5O2
Molecular Weight503.69 g/mol
Exact Mass503.33
IUPAC Name(2S)-6-methyl-N-[(1S)-1-[5-(1-methylindol-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cn(C)c3ccccc23)[nH]1
InChIInChI=1S/C30H41N5O2/c1-4-21(36)10-6-5-7-12-25(33-29(37)24-18-30(24)14-16-34(2)17-15-30)28-31-19-26(32-28)23-20-35(3)27-13-9-8-11-22(23)27/h8-9,11,13,19-20,24-25H,4-7,10,12,14-18H2,1-3H3,(H,31,32)(H,33,37)/t24-,25+/m1/s1
InChIKeyTWXZUFPTRMFTBN-RPBOFIJWSA-N
XLogP5.39
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.69
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-6-methyl-N-[(1S)-1-[5-(1-methylindol-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-methyl-N-[(1S)-1-[5-(1-methylindol-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-6-methyl-N-[(1S)-1-[5-(1-methylindol-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 162506662) is (2S)-6-methyl-N-[(1S)-1-[5-(1-methylindol-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-6-methyl-N-[(1S)-1-[5-(1-methylindol-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-6-methyl-N-[(1S)-1-[5-(1-methylindol-3-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(C)CC2)c1ncc(-c2cn(C)c3ccccc23)[nH]1.
What is the InChIKey of (2S)-6-methyl-N-[(1S)-1-[5-(1-methylindol-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is TWXZUFPTRMFTBN-RPBOFIJWSA-N. The full InChI is InChI=1S/C30H41N5O2/c1-4-21(36)10-6-5-7-12-25(33-29(37)24-18-30(24)14-16-34(2)17-15-30)28-31-19-26(32-28)23-20-35(3)27-13-9-8-11-22(23)27/h8-9,11,13,19-20,24-25H,4-7,10,12,14-18H2,1-3H3,(H,31,32)(H,33,37)/t24-,25+/m1/s1.
What are the key properties of (2S)-6-methyl-N-[(1S)-1-[5-(1-methylindol-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-6-methyl-N-[(1S)-1-[5-(1-methylindol-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 503.69 g/mol, XLogP of 5.39, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-methyl-N-[(1S)-1-[5-(1-methylindol-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 162506662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).