N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]morpholine-4-carboxamide

C28H32N6O3 — CID 16739952

IUPACN-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]morpholine-4-carboxamide
SMILESCN1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2cc(cc(NC(=O)N3CCOCC3)c2)C1
InChIInChI=1S/C28H32N6O3/c1-33-10-3-2-4-13-37-25-7-5-6-22(18-25)26-8-9-29-27(32-26)30-23-16-21(20-33)17-24(19-23)31-28(35)34-11-14-36-15-12-34/h2-3,5-9,16-19H,4,10-15,20H2,1H3,(H,31,35)(H,29,30,32)/b3-2-
InChIKeyNNLIBDONTYMYIU-IHWYPQMZSA-N
MW500.60 g/mol
LogP4.52
Rot. Bonds1

About N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]morpholine-4-carboxamide

N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]morpholine-4-carboxamide (PubChem CID 16739952) has the molecular formula C28H32N6O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]morpholine-4-carboxamide
PubChem CID16739952
Molecular FormulaC28H32N6O3
Molecular Weight500.60 g/mol
Exact Mass500.25
IUPAC NameN-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]morpholine-4-carboxamide
SMILESCN1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2cc(cc(NC(=O)N3CCOCC3)c2)C1
InChIInChI=1S/C28H32N6O3/c1-33-10-3-2-4-13-37-25-7-5-6-22(18-25)26-8-9-29-27(32-26)30-23-16-21(20-33)17-24(19-23)31-28(35)34-11-14-36-15-12-34/h2-3,5-9,16-19H,4,10-15,20H2,1H3,(H,31,35)(H,29,30,32)/b3-2-
InChIKeyNNLIBDONTYMYIU-IHWYPQMZSA-N
XLogP4.52
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]morpholine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]morpholine-4-carboxamide?
The IUPAC name of N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]morpholine-4-carboxamide (CID 16739952) is N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]morpholine-4-carboxamide is CN1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2cc(cc(NC(=O)N3CCOCC3)c2)C1.
What is the InChIKey of N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]morpholine-4-carboxamide?
The InChIKey is NNLIBDONTYMYIU-IHWYPQMZSA-N. The full InChI is InChI=1S/C28H32N6O3/c1-33-10-3-2-4-13-37-25-7-5-6-22(18-25)26-8-9-29-27(32-26)30-23-16-21(20-33)17-24(19-23)31-28(35)34-11-14-36-15-12-34/h2-3,5-9,16-19H,4,10-15,20H2,1H3,(H,31,35)(H,29,30,32)/b3-2-.
What are the key properties of N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]morpholine-4-carboxamide?
N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]morpholine-4-carboxamide has a molecular weight of 500.60 g/mol, XLogP of 4.52, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]morpholine-4-carboxamide is sourced from PubChem (CID 16739952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).