N,15,17-triethyl-7-formyl-N-methyl-16-oxo-15,17-diazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxamide

C30H27N3O3 — CID 167242079

IUPACN,15,17-triethyl-7-formyl-N-methyl-16-oxo-15,17-diazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxamide
SMILESCCN(C)C(=O)c1ccc2c3ccc4c5c(ccc(c6ccc(C=O)c1c62)c53)N(CC)C(=O)N4CC
InChIInChI=1S/C30H27N3O3/c1-5-31(4)29(35)22-11-10-19-21-13-15-24-28-23(32(6-2)30(36)33(24)7-3)14-12-20(27(21)28)18-9-8-17(16-34)25(22)26(18)19/h8-16H,5-7H2,1-4H3
InChIKeyKHHZXZNVYCKCLP-UHFFFAOYSA-N
MW477.56 g/mol
LogP6.43
Rot. Bonds5

About N,15,17-triethyl-7-formyl-N-methyl-16-oxo-15,17-diazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxamide

N,15,17-triethyl-7-formyl-N-methyl-16-oxo-15,17-diazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxamide (PubChem CID 167242079) has the molecular formula C30H27N3O3 and a molecular weight of 477.56 g/mol. Its IUPAC name is N,15,17-triethyl-7-formyl-N-methyl-16-oxo-15,17-diazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxamide.

Molecular Properties

Compound NameN,15,17-triethyl-7-formyl-N-methyl-16-oxo-15,17-diazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxamide
PubChem CID167242079
Molecular FormulaC30H27N3O3
Molecular Weight477.56 g/mol
Exact Mass477.21
IUPAC NameN,15,17-triethyl-7-formyl-N-methyl-16-oxo-15,17-diazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxamide
SMILESCCN(C)C(=O)c1ccc2c3ccc4c5c(ccc(c6ccc(C=O)c1c62)c53)N(CC)C(=O)N4CC
InChIInChI=1S/C30H27N3O3/c1-5-31(4)29(35)22-11-10-19-21-13-15-24-28-23(32(6-2)30(36)33(24)7-3)14-12-20(27(21)28)18-9-8-17(16-34)25(22)26(18)19/h8-16H,5-7H2,1-4H3
InChIKeyKHHZXZNVYCKCLP-UHFFFAOYSA-N
XLogP6.43
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N,15,17-triethyl-7-formyl-N-methyl-16-oxo-15,17-diazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,15,17-triethyl-7-formyl-N-methyl-16-oxo-15,17-diazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxamide?
The IUPAC name of N,15,17-triethyl-7-formyl-N-methyl-16-oxo-15,17-diazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxamide (CID 167242079) is N,15,17-triethyl-7-formyl-N-methyl-16-oxo-15,17-diazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxamide.
What is the SMILES notation for N,15,17-triethyl-7-formyl-N-methyl-16-oxo-15,17-diazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxamide?
The canonical SMILES for N,15,17-triethyl-7-formyl-N-methyl-16-oxo-15,17-diazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxamide is CCN(C)C(=O)c1ccc2c3ccc4c5c(ccc(c6ccc(C=O)c1c62)c53)N(CC)C(=O)N4CC.
What is the InChIKey of N,15,17-triethyl-7-formyl-N-methyl-16-oxo-15,17-diazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxamide?
The InChIKey is KHHZXZNVYCKCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O3/c1-5-31(4)29(35)22-11-10-19-21-13-15-24-28-23(32(6-2)30(36)33(24)7-3)14-12-20(27(21)28)18-9-8-17(16-34)25(22)26(18)19/h8-16H,5-7H2,1-4H3.
What are the key properties of N,15,17-triethyl-7-formyl-N-methyl-16-oxo-15,17-diazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxamide?
N,15,17-triethyl-7-formyl-N-methyl-16-oxo-15,17-diazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxamide has a molecular weight of 477.56 g/mol, XLogP of 6.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,15,17-triethyl-7-formyl-N-methyl-16-oxo-15,17-diazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxamide is sourced from PubChem (CID 167242079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).