N-benzyl-5,9,9-trimethyl-10-oxa-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),12,14,16,18,20(25),21,23-nonaene-22-carboxamide

C34H33N3O2 — CID 76527206

IUPACN-benzyl-5,9,9-trimethyl-10-oxa-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),12,14,16,18,20(25),21,23-nonaene-22-carboxamide
SMILESCC1CCC2C(C1)c1c(c3ccccc3c3nc4cc(C(=O)NCc5ccccc5)ccc4nc13)OC2(C)C
InChIInChI=1S/C34H33N3O2/c1-20-13-15-26-25(17-20)29-31-30(23-11-7-8-12-24(23)32(29)39-34(26,2)3)37-28-18-22(14-16-27(28)36-31)33(38)35-19-21-9-5-4-6-10-21/h4-12,14,16,18,20,25-26H,13,15,17,19H2,1-3H3,(H,35,38)
InChIKeyQZNCIPBUHISWHT-UHFFFAOYSA-N
MW515.66 g/mol
LogP7.56
Rot. Bonds3

About N-benzyl-5,9,9-trimethyl-10-oxa-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),12,14,16,18,20(25),21,23-nonaene-22-carboxamide

N-benzyl-5,9,9-trimethyl-10-oxa-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),12,14,16,18,20(25),21,23-nonaene-22-carboxamide (PubChem CID 76527206) has the molecular formula C34H33N3O2 and a molecular weight of 515.66 g/mol. Its IUPAC name is N-benzyl-5,9,9-trimethyl-10-oxa-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),12,14,16,18,20(25),21,23-nonaene-22-carboxamide.

Molecular Properties

Compound NameN-benzyl-5,9,9-trimethyl-10-oxa-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),12,14,16,18,20(25),21,23-nonaene-22-carboxamide
PubChem CID76527206
Molecular FormulaC34H33N3O2
Molecular Weight515.66 g/mol
Exact Mass515.26
IUPAC NameN-benzyl-5,9,9-trimethyl-10-oxa-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),12,14,16,18,20(25),21,23-nonaene-22-carboxamide
SMILESCC1CCC2C(C1)c1c(c3ccccc3c3nc4cc(C(=O)NCc5ccccc5)ccc4nc13)OC2(C)C
InChIInChI=1S/C34H33N3O2/c1-20-13-15-26-25(17-20)29-31-30(23-11-7-8-12-24(23)32(29)39-34(26,2)3)37-28-18-22(14-16-27(28)36-31)33(38)35-19-21-9-5-4-6-10-21/h4-12,14,16,18,20,25-26H,13,15,17,19H2,1-3H3,(H,35,38)
InChIKeyQZNCIPBUHISWHT-UHFFFAOYSA-N
XLogP7.56
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.66
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5,9,9-trimethyl-10-oxa-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),12,14,16,18,20(25),21,23-nonaene-22-carboxamide?
The IUPAC name of N-benzyl-5,9,9-trimethyl-10-oxa-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),12,14,16,18,20(25),21,23-nonaene-22-carboxamide (CID 76527206) is N-benzyl-5,9,9-trimethyl-10-oxa-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),12,14,16,18,20(25),21,23-nonaene-22-carboxamide.
What is the SMILES notation for N-benzyl-5,9,9-trimethyl-10-oxa-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),12,14,16,18,20(25),21,23-nonaene-22-carboxamide?
The canonical SMILES for N-benzyl-5,9,9-trimethyl-10-oxa-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),12,14,16,18,20(25),21,23-nonaene-22-carboxamide is CC1CCC2C(C1)c1c(c3ccccc3c3nc4cc(C(=O)NCc5ccccc5)ccc4nc13)OC2(C)C.
What is the InChIKey of N-benzyl-5,9,9-trimethyl-10-oxa-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),12,14,16,18,20(25),21,23-nonaene-22-carboxamide?
The InChIKey is QZNCIPBUHISWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3O2/c1-20-13-15-26-25(17-20)29-31-30(23-11-7-8-12-24(23)32(29)39-34(26,2)3)37-28-18-22(14-16-27(28)36-31)33(38)35-19-21-9-5-4-6-10-21/h4-12,14,16,18,20,25-26H,13,15,17,19H2,1-3H3,(H,35,38).
What are the key properties of N-benzyl-5,9,9-trimethyl-10-oxa-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),12,14,16,18,20(25),21,23-nonaene-22-carboxamide?
N-benzyl-5,9,9-trimethyl-10-oxa-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),12,14,16,18,20(25),21,23-nonaene-22-carboxamide has a molecular weight of 515.66 g/mol, XLogP of 7.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5,9,9-trimethyl-10-oxa-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),12,14,16,18,20(25),21,23-nonaene-22-carboxamide is sourced from PubChem (CID 76527206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).