(13,15-dioxo-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaen-7-yl)methyl 2-aminoacetate;hydrochloride

C26H21ClN4O4 — CID 162336280

IUPAC(13,15-dioxo-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaen-7-yl)methyl 2-aminoacetate;hydrochloride
SMILESCl.NCC(=O)OCc1ccc2c(c1)[nH]c1c2c2c(c3c4cccc5c4n(c13)CCC5)C(=O)NC2=O
InChIInChI=1S/C26H20N4O4.ClH/c27-10-17(31)34-11-12-6-7-14-16(9-12)28-22-18(14)20-21(26(33)29-25(20)32)19-15-5-1-3-13-4-2-8-30(23(13)15)24(19)22;/h1,3,5-7,9,28H,2,4,8,10-11,27H2,(H,29,32,33);1H
InChIKeyKRAOYZNORHUMLS-UHFFFAOYSA-N
MW488.93 g/mol
LogP3.68
Rot. Bonds3

About (13,15-dioxo-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaen-7-yl)methyl 2-aminoacetate;hydrochloride

(13,15-dioxo-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaen-7-yl)methyl 2-aminoacetate;hydrochloride (PubChem CID 162336280) has the molecular formula C26H21ClN4O4 and a molecular weight of 488.93 g/mol. Its IUPAC name is (13,15-dioxo-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaen-7-yl)methyl 2-aminoacetate;hydrochloride.

Molecular Properties

Compound Name(13,15-dioxo-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaen-7-yl)methyl 2-aminoacetate;hydrochloride
PubChem CID162336280
Molecular FormulaC26H21ClN4O4
Molecular Weight488.93 g/mol
Exact Mass488.13
IUPAC Name(13,15-dioxo-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaen-7-yl)methyl 2-aminoacetate;hydrochloride
SMILESCl.NCC(=O)OCc1ccc2c(c1)[nH]c1c2c2c(c3c4cccc5c4n(c13)CCC5)C(=O)NC2=O
InChIInChI=1S/C26H20N4O4.ClH/c27-10-17(31)34-11-12-6-7-14-16(9-12)28-22-18(14)20-21(26(33)29-25(20)32)19-15-5-1-3-13-4-2-8-30(23(13)15)24(19)22;/h1,3,5-7,9,28H,2,4,8,10-11,27H2,(H,29,32,33);1H
InChIKeyKRAOYZNORHUMLS-UHFFFAOYSA-N
XLogP3.68
TPSA119.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.93
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (13,15-dioxo-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaen-7-yl)methyl 2-aminoacetate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13,15-dioxo-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaen-7-yl)methyl 2-aminoacetate;hydrochloride?
The IUPAC name of (13,15-dioxo-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaen-7-yl)methyl 2-aminoacetate;hydrochloride (CID 162336280) is (13,15-dioxo-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaen-7-yl)methyl 2-aminoacetate;hydrochloride.
What is the SMILES notation for (13,15-dioxo-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaen-7-yl)methyl 2-aminoacetate;hydrochloride?
The canonical SMILES for (13,15-dioxo-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaen-7-yl)methyl 2-aminoacetate;hydrochloride is Cl.NCC(=O)OCc1ccc2c(c1)[nH]c1c2c2c(c3c4cccc5c4n(c13)CCC5)C(=O)NC2=O.
What is the InChIKey of (13,15-dioxo-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaen-7-yl)methyl 2-aminoacetate;hydrochloride?
The InChIKey is KRAOYZNORHUMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O4.ClH/c27-10-17(31)34-11-12-6-7-14-16(9-12)28-22-18(14)20-21(26(33)29-25(20)32)19-15-5-1-3-13-4-2-8-30(23(13)15)24(19)22;/h1,3,5-7,9,28H,2,4,8,10-11,27H2,(H,29,32,33);1H.
What are the key properties of (13,15-dioxo-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaen-7-yl)methyl 2-aminoacetate;hydrochloride?
(13,15-dioxo-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaen-7-yl)methyl 2-aminoacetate;hydrochloride has a molecular weight of 488.93 g/mol, XLogP of 3.68, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (13,15-dioxo-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaen-7-yl)methyl 2-aminoacetate;hydrochloride is sourced from PubChem (CID 162336280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).