1-[2-(18-methyl-12,14-dioxo-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaen-5-yl)ethyl]piperidine-4-carboxamide

C29H27N5O3 — CID 5330775

IUPAC1-[2-(18-methyl-12,14-dioxo-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaen-5-yl)ethyl]piperidine-4-carboxamide
SMILESCn1ccc2ccc3c4[nH]c5c(CCN6CCC(C(N)=O)CC6)cccc5c4c4c(c3c21)C(=O)NC4=O
InChIInChI=1S/C29H27N5O3/c1-33-11-7-16-5-6-19-21(26(16)33)23-22(28(36)32-29(23)37)20-18-4-2-3-15(24(18)31-25(19)20)8-12-34-13-9-17(10-14-34)27(30)35/h2-7,11,17,31H,8-10,12-14H2,1H3,(H2,30,35)(H,32,36,37)
InChIKeyLEJHMQJABOLACY-UHFFFAOYSA-N
MW493.57 g/mol
LogP3.59
Rot. Bonds4

About 1-[2-(18-methyl-12,14-dioxo-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaen-5-yl)ethyl]piperidine-4-carboxamide

1-[2-(18-methyl-12,14-dioxo-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaen-5-yl)ethyl]piperidine-4-carboxamide (PubChem CID 5330775) has the molecular formula C29H27N5O3 and a molecular weight of 493.57 g/mol. Its IUPAC name is 1-[2-(18-methyl-12,14-dioxo-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaen-5-yl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(18-methyl-12,14-dioxo-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaen-5-yl)ethyl]piperidine-4-carboxamide
PubChem CID5330775
Molecular FormulaC29H27N5O3
Molecular Weight493.57 g/mol
Exact Mass493.21
IUPAC Name1-[2-(18-methyl-12,14-dioxo-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaen-5-yl)ethyl]piperidine-4-carboxamide
SMILESCn1ccc2ccc3c4[nH]c5c(CCN6CCC(C(N)=O)CC6)cccc5c4c4c(c3c21)C(=O)NC4=O
InChIInChI=1S/C29H27N5O3/c1-33-11-7-16-5-6-19-21(26(16)33)23-22(28(36)32-29(23)37)20-18-4-2-3-15(24(18)31-25(19)20)8-12-34-13-9-17(10-14-34)27(30)35/h2-7,11,17,31H,8-10,12-14H2,1H3,(H2,30,35)(H,32,36,37)
InChIKeyLEJHMQJABOLACY-UHFFFAOYSA-N
XLogP3.59
TPSA113.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-(18-methyl-12,14-dioxo-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaen-5-yl)ethyl]piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(18-methyl-12,14-dioxo-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaen-5-yl)ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-(18-methyl-12,14-dioxo-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaen-5-yl)ethyl]piperidine-4-carboxamide (CID 5330775) is 1-[2-(18-methyl-12,14-dioxo-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaen-5-yl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(18-methyl-12,14-dioxo-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaen-5-yl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-(18-methyl-12,14-dioxo-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaen-5-yl)ethyl]piperidine-4-carboxamide is Cn1ccc2ccc3c4[nH]c5c(CCN6CCC(C(N)=O)CC6)cccc5c4c4c(c3c21)C(=O)NC4=O.
What is the InChIKey of 1-[2-(18-methyl-12,14-dioxo-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaen-5-yl)ethyl]piperidine-4-carboxamide?
The InChIKey is LEJHMQJABOLACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O3/c1-33-11-7-16-5-6-19-21(26(16)33)23-22(28(36)32-29(23)37)20-18-4-2-3-15(24(18)31-25(19)20)8-12-34-13-9-17(10-14-34)27(30)35/h2-7,11,17,31H,8-10,12-14H2,1H3,(H2,30,35)(H,32,36,37).
What are the key properties of 1-[2-(18-methyl-12,14-dioxo-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaen-5-yl)ethyl]piperidine-4-carboxamide?
1-[2-(18-methyl-12,14-dioxo-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaen-5-yl)ethyl]piperidine-4-carboxamide has a molecular weight of 493.57 g/mol, XLogP of 3.59, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(18-methyl-12,14-dioxo-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaen-5-yl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 5330775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).