12,16-dimethyl-6-methylidene-9-[(5-methyl-1H-indol-3-yl)methyl]-3-(2-methylpropyl)-1,4,7,10-tetrazacyclohexadecane-2,5,8,11-tetrone

C29H41N5O4 — CID 59691318

IUPAC12,16-dimethyl-6-methylidene-9-[(5-methyl-1H-indol-3-yl)methyl]-3-(2-methylpropyl)-1,4,7,10-tetrazacyclohexadecane-2,5,8,11-tetrone
SMILESC=C1NC(=O)C(Cc2c[nH]c3ccc(C)cc23)NC(=O)C(C)CCCC(C)NC(=O)C(CC(C)C)NC1=O
InChIInChI=1S/C29H41N5O4/c1-16(2)12-24-28(37)31-19(5)9-7-8-18(4)26(35)33-25(29(38)32-20(6)27(36)34-24)14-21-15-30-23-11-10-17(3)13-22(21)23/h10-11,13,15-16,18-19,24-25,30H,6-9,12,14H2,1-5H3,(H,31,37)(H,32,38)(H,33,35)(H,34,36)
InChIKeyHUDKJXZSVKYQNG-UHFFFAOYSA-N
MW523.68 g/mol
LogP2.99
Rot. Bonds4

About 12,16-dimethyl-6-methylidene-9-[(5-methyl-1H-indol-3-yl)methyl]-3-(2-methylpropyl)-1,4,7,10-tetrazacyclohexadecane-2,5,8,11-tetrone

12,16-dimethyl-6-methylidene-9-[(5-methyl-1H-indol-3-yl)methyl]-3-(2-methylpropyl)-1,4,7,10-tetrazacyclohexadecane-2,5,8,11-tetrone (PubChem CID 59691318) has the molecular formula C29H41N5O4 and a molecular weight of 523.68 g/mol. Its IUPAC name is 12,16-dimethyl-6-methylidene-9-[(5-methyl-1H-indol-3-yl)methyl]-3-(2-methylpropyl)-1,4,7,10-tetrazacyclohexadecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name12,16-dimethyl-6-methylidene-9-[(5-methyl-1H-indol-3-yl)methyl]-3-(2-methylpropyl)-1,4,7,10-tetrazacyclohexadecane-2,5,8,11-tetrone
PubChem CID59691318
Molecular FormulaC29H41N5O4
Molecular Weight523.68 g/mol
Exact Mass523.32
IUPAC Name12,16-dimethyl-6-methylidene-9-[(5-methyl-1H-indol-3-yl)methyl]-3-(2-methylpropyl)-1,4,7,10-tetrazacyclohexadecane-2,5,8,11-tetrone
SMILESC=C1NC(=O)C(Cc2c[nH]c3ccc(C)cc23)NC(=O)C(C)CCCC(C)NC(=O)C(CC(C)C)NC1=O
InChIInChI=1S/C29H41N5O4/c1-16(2)12-24-28(37)31-19(5)9-7-8-18(4)26(35)33-25(29(38)32-20(6)27(36)34-24)14-21-15-30-23-11-10-17(3)13-22(21)23/h10-11,13,15-16,18-19,24-25,30H,6-9,12,14H2,1-5H3,(H,31,37)(H,32,38)(H,33,35)(H,34,36)
InChIKeyHUDKJXZSVKYQNG-UHFFFAOYSA-N
XLogP2.99
TPSA132.19 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.68
LogP ≤ 52.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 12,16-dimethyl-6-methylidene-9-[(5-methyl-1H-indol-3-yl)methyl]-3-(2-methylpropyl)-1,4,7,10-tetrazacyclohexadecane-2,5,8,11-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,16-dimethyl-6-methylidene-9-[(5-methyl-1H-indol-3-yl)methyl]-3-(2-methylpropyl)-1,4,7,10-tetrazacyclohexadecane-2,5,8,11-tetrone?
The IUPAC name of 12,16-dimethyl-6-methylidene-9-[(5-methyl-1H-indol-3-yl)methyl]-3-(2-methylpropyl)-1,4,7,10-tetrazacyclohexadecane-2,5,8,11-tetrone (CID 59691318) is 12,16-dimethyl-6-methylidene-9-[(5-methyl-1H-indol-3-yl)methyl]-3-(2-methylpropyl)-1,4,7,10-tetrazacyclohexadecane-2,5,8,11-tetrone.
What is the SMILES notation for 12,16-dimethyl-6-methylidene-9-[(5-methyl-1H-indol-3-yl)methyl]-3-(2-methylpropyl)-1,4,7,10-tetrazacyclohexadecane-2,5,8,11-tetrone?
The canonical SMILES for 12,16-dimethyl-6-methylidene-9-[(5-methyl-1H-indol-3-yl)methyl]-3-(2-methylpropyl)-1,4,7,10-tetrazacyclohexadecane-2,5,8,11-tetrone is C=C1NC(=O)C(Cc2c[nH]c3ccc(C)cc23)NC(=O)C(C)CCCC(C)NC(=O)C(CC(C)C)NC1=O.
What is the InChIKey of 12,16-dimethyl-6-methylidene-9-[(5-methyl-1H-indol-3-yl)methyl]-3-(2-methylpropyl)-1,4,7,10-tetrazacyclohexadecane-2,5,8,11-tetrone?
The InChIKey is HUDKJXZSVKYQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5O4/c1-16(2)12-24-28(37)31-19(5)9-7-8-18(4)26(35)33-25(29(38)32-20(6)27(36)34-24)14-21-15-30-23-11-10-17(3)13-22(21)23/h10-11,13,15-16,18-19,24-25,30H,6-9,12,14H2,1-5H3,(H,31,37)(H,32,38)(H,33,35)(H,34,36).
What are the key properties of 12,16-dimethyl-6-methylidene-9-[(5-methyl-1H-indol-3-yl)methyl]-3-(2-methylpropyl)-1,4,7,10-tetrazacyclohexadecane-2,5,8,11-tetrone?
12,16-dimethyl-6-methylidene-9-[(5-methyl-1H-indol-3-yl)methyl]-3-(2-methylpropyl)-1,4,7,10-tetrazacyclohexadecane-2,5,8,11-tetrone has a molecular weight of 523.68 g/mol, XLogP of 2.99, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12,16-dimethyl-6-methylidene-9-[(5-methyl-1H-indol-3-yl)methyl]-3-(2-methylpropyl)-1,4,7,10-tetrazacyclohexadecane-2,5,8,11-tetrone is sourced from PubChem (CID 59691318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).