(18R)-N-(2-methoxyethyl)-19-oxo-5,14,28-triazapentacyclo[20.3.1.12,6.18,12.014,18]octacosa-1(25),2(28),3,5,8(27),9,11,22(26),23-nonaene-10-carboxamide

C29H32N4O3 — CID 58102580

IUPAC(18R)-N-(2-methoxyethyl)-19-oxo-5,14,28-triazapentacyclo[20.3.1.12,6.18,12.014,18]octacosa-1(25),2(28),3,5,8(27),9,11,22(26),23-nonaene-10-carboxamide
SMILESCOCCNC(=O)c1cc2cc(c1)CN1CCC[C@@H]1C(=O)CCc1cccc(c1)-c1ccnc(n1)C2
InChIInChI=1S/C29H32N4O3/c1-36-13-11-31-29(35)24-16-21-14-22(17-24)19-33-12-3-6-26(33)27(34)8-7-20-4-2-5-23(15-20)25-9-10-30-28(18-21)32-25/h2,4-5,9-10,14-17,26H,3,6-8,11-13,18-19H2,1H3,(H,31,35)/t26-/m1/s1
InChIKeyWAGQDAGWUILIQR-AREMUKBSSA-N
MW484.60 g/mol
LogP3.59
Rot. Bonds4

About (18R)-N-(2-methoxyethyl)-19-oxo-5,14,28-triazapentacyclo[20.3.1.12,6.18,12.014,18]octacosa-1(25),2(28),3,5,8(27),9,11,22(26),23-nonaene-10-carboxamide

(18R)-N-(2-methoxyethyl)-19-oxo-5,14,28-triazapentacyclo[20.3.1.12,6.18,12.014,18]octacosa-1(25),2(28),3,5,8(27),9,11,22(26),23-nonaene-10-carboxamide (PubChem CID 58102580) has the molecular formula C29H32N4O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is (18R)-N-(2-methoxyethyl)-19-oxo-5,14,28-triazapentacyclo[20.3.1.12,6.18,12.014,18]octacosa-1(25),2(28),3,5,8(27),9,11,22(26),23-nonaene-10-carboxamide.

Molecular Properties

Compound Name(18R)-N-(2-methoxyethyl)-19-oxo-5,14,28-triazapentacyclo[20.3.1.12,6.18,12.014,18]octacosa-1(25),2(28),3,5,8(27),9,11,22(26),23-nonaene-10-carboxamide
PubChem CID58102580
Molecular FormulaC29H32N4O3
Molecular Weight484.60 g/mol
Exact Mass484.25
IUPAC Name(18R)-N-(2-methoxyethyl)-19-oxo-5,14,28-triazapentacyclo[20.3.1.12,6.18,12.014,18]octacosa-1(25),2(28),3,5,8(27),9,11,22(26),23-nonaene-10-carboxamide
SMILESCOCCNC(=O)c1cc2cc(c1)CN1CCC[C@@H]1C(=O)CCc1cccc(c1)-c1ccnc(n1)C2
InChIInChI=1S/C29H32N4O3/c1-36-13-11-31-29(35)24-16-21-14-22(17-24)19-33-12-3-6-26(33)27(34)8-7-20-4-2-5-23(15-20)25-9-10-30-28(18-21)32-25/h2,4-5,9-10,14-17,26H,3,6-8,11-13,18-19H2,1H3,(H,31,35)/t26-/m1/s1
InChIKeyWAGQDAGWUILIQR-AREMUKBSSA-N
XLogP3.59
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (18R)-N-(2-methoxyethyl)-19-oxo-5,14,28-triazapentacyclo[20.3.1.12,6.18,12.014,18]octacosa-1(25),2(28),3,5,8(27),9,11,22(26),23-nonaene-10-carboxamide with MolForge

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Related Compounds

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CID 123435922
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CID 70804628
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Frequently Asked Questions

What is the IUPAC name of (18R)-N-(2-methoxyethyl)-19-oxo-5,14,28-triazapentacyclo[20.3.1.12,6.18,12.014,18]octacosa-1(25),2(28),3,5,8(27),9,11,22(26),23-nonaene-10-carboxamide?
The IUPAC name of (18R)-N-(2-methoxyethyl)-19-oxo-5,14,28-triazapentacyclo[20.3.1.12,6.18,12.014,18]octacosa-1(25),2(28),3,5,8(27),9,11,22(26),23-nonaene-10-carboxamide (CID 58102580) is (18R)-N-(2-methoxyethyl)-19-oxo-5,14,28-triazapentacyclo[20.3.1.12,6.18,12.014,18]octacosa-1(25),2(28),3,5,8(27),9,11,22(26),23-nonaene-10-carboxamide.
What is the SMILES notation for (18R)-N-(2-methoxyethyl)-19-oxo-5,14,28-triazapentacyclo[20.3.1.12,6.18,12.014,18]octacosa-1(25),2(28),3,5,8(27),9,11,22(26),23-nonaene-10-carboxamide?
The canonical SMILES for (18R)-N-(2-methoxyethyl)-19-oxo-5,14,28-triazapentacyclo[20.3.1.12,6.18,12.014,18]octacosa-1(25),2(28),3,5,8(27),9,11,22(26),23-nonaene-10-carboxamide is COCCNC(=O)c1cc2cc(c1)CN1CCC[C@@H]1C(=O)CCc1cccc(c1)-c1ccnc(n1)C2.
What is the InChIKey of (18R)-N-(2-methoxyethyl)-19-oxo-5,14,28-triazapentacyclo[20.3.1.12,6.18,12.014,18]octacosa-1(25),2(28),3,5,8(27),9,11,22(26),23-nonaene-10-carboxamide?
The InChIKey is WAGQDAGWUILIQR-AREMUKBSSA-N. The full InChI is InChI=1S/C29H32N4O3/c1-36-13-11-31-29(35)24-16-21-14-22(17-24)19-33-12-3-6-26(33)27(34)8-7-20-4-2-5-23(15-20)25-9-10-30-28(18-21)32-25/h2,4-5,9-10,14-17,26H,3,6-8,11-13,18-19H2,1H3,(H,31,35)/t26-/m1/s1.
What are the key properties of (18R)-N-(2-methoxyethyl)-19-oxo-5,14,28-triazapentacyclo[20.3.1.12,6.18,12.014,18]octacosa-1(25),2(28),3,5,8(27),9,11,22(26),23-nonaene-10-carboxamide?
(18R)-N-(2-methoxyethyl)-19-oxo-5,14,28-triazapentacyclo[20.3.1.12,6.18,12.014,18]octacosa-1(25),2(28),3,5,8(27),9,11,22(26),23-nonaene-10-carboxamide has a molecular weight of 484.60 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (18R)-N-(2-methoxyethyl)-19-oxo-5,14,28-triazapentacyclo[20.3.1.12,6.18,12.014,18]octacosa-1(25),2(28),3,5,8(27),9,11,22(26),23-nonaene-10-carboxamide is sourced from PubChem (CID 58102580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).