N-cyclohexyl-19-oxo-18-(4-propan-2-ylphenyl)-2,11-dioxa-6,7,8,18-tetrazatetracyclo[19.2.2.16,9.112,16]heptacosa-1(24),7,9(27),12,14,16(26),21(25),22-octaene-17-carboxamide

C37H43N5O4 — CID 164625836

IUPACN-cyclohexyl-19-oxo-18-(4-propan-2-ylphenyl)-2,11-dioxa-6,7,8,18-tetrazatetracyclo[19.2.2.16,9.112,16]heptacosa-1(24),7,9(27),12,14,16(26),21(25),22-octaene-17-carboxamide
SMILESCC(C)c1ccc(N2C(=O)Cc3ccc(cc3)OCCCn3cc(nn3)COc3cccc(c3)C2C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C37H43N5O4/c1-26(2)28-14-16-32(17-15-28)42-35(43)22-27-12-18-33(19-13-27)45-21-7-20-41-24-31(39-40-41)25-46-34-11-6-8-29(23-34)36(42)37(44)38-30-9-4-3-5-10-30/h6,8,11-19,23-24,26,30,36H,3-5,7,9-10,20-22,25H2,1-2H3,(H,38,44)
InChIKeyKSUMBNUAEBIQCH-UHFFFAOYSA-N
MW621.78 g/mol
LogP6.53
Rot. Bonds4

About N-cyclohexyl-19-oxo-18-(4-propan-2-ylphenyl)-2,11-dioxa-6,7,8,18-tetrazatetracyclo[19.2.2.16,9.112,16]heptacosa-1(24),7,9(27),12,14,16(26),21(25),22-octaene-17-carboxamide

N-cyclohexyl-19-oxo-18-(4-propan-2-ylphenyl)-2,11-dioxa-6,7,8,18-tetrazatetracyclo[19.2.2.16,9.112,16]heptacosa-1(24),7,9(27),12,14,16(26),21(25),22-octaene-17-carboxamide (PubChem CID 164625836) has the molecular formula C37H43N5O4 and a molecular weight of 621.78 g/mol. Its IUPAC name is N-cyclohexyl-19-oxo-18-(4-propan-2-ylphenyl)-2,11-dioxa-6,7,8,18-tetrazatetracyclo[19.2.2.16,9.112,16]heptacosa-1(24),7,9(27),12,14,16(26),21(25),22-octaene-17-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-19-oxo-18-(4-propan-2-ylphenyl)-2,11-dioxa-6,7,8,18-tetrazatetracyclo[19.2.2.16,9.112,16]heptacosa-1(24),7,9(27),12,14,16(26),21(25),22-octaene-17-carboxamide
PubChem CID164625836
Molecular FormulaC37H43N5O4
Molecular Weight621.78 g/mol
Exact Mass621.33
IUPAC NameN-cyclohexyl-19-oxo-18-(4-propan-2-ylphenyl)-2,11-dioxa-6,7,8,18-tetrazatetracyclo[19.2.2.16,9.112,16]heptacosa-1(24),7,9(27),12,14,16(26),21(25),22-octaene-17-carboxamide
SMILESCC(C)c1ccc(N2C(=O)Cc3ccc(cc3)OCCCn3cc(nn3)COc3cccc(c3)C2C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C37H43N5O4/c1-26(2)28-14-16-32(17-15-28)42-35(43)22-27-12-18-33(19-13-27)45-21-7-20-41-24-31(39-40-41)25-46-34-11-6-8-29(23-34)36(42)37(44)38-30-9-4-3-5-10-30/h6,8,11-19,23-24,26,30,36H,3-5,7,9-10,20-22,25H2,1-2H3,(H,38,44)
InChIKeyKSUMBNUAEBIQCH-UHFFFAOYSA-N
XLogP6.53
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.78
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-cyclohexyl-19-oxo-18-(4-propan-2-ylphenyl)-2,11-dioxa-6,7,8,18-tetrazatetracyclo[19.2.2.16,9.112,16]heptacosa-1(24),7,9(27),12,14,16(26),21(25),22-octaene-17-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-19-oxo-18-(4-propan-2-ylphenyl)-2,11-dioxa-6,7,8,18-tetrazatetracyclo[19.2.2.16,9.112,16]heptacosa-1(24),7,9(27),12,14,16(26),21(25),22-octaene-17-carboxamide?
The IUPAC name of N-cyclohexyl-19-oxo-18-(4-propan-2-ylphenyl)-2,11-dioxa-6,7,8,18-tetrazatetracyclo[19.2.2.16,9.112,16]heptacosa-1(24),7,9(27),12,14,16(26),21(25),22-octaene-17-carboxamide (CID 164625836) is N-cyclohexyl-19-oxo-18-(4-propan-2-ylphenyl)-2,11-dioxa-6,7,8,18-tetrazatetracyclo[19.2.2.16,9.112,16]heptacosa-1(24),7,9(27),12,14,16(26),21(25),22-octaene-17-carboxamide.
What is the SMILES notation for N-cyclohexyl-19-oxo-18-(4-propan-2-ylphenyl)-2,11-dioxa-6,7,8,18-tetrazatetracyclo[19.2.2.16,9.112,16]heptacosa-1(24),7,9(27),12,14,16(26),21(25),22-octaene-17-carboxamide?
The canonical SMILES for N-cyclohexyl-19-oxo-18-(4-propan-2-ylphenyl)-2,11-dioxa-6,7,8,18-tetrazatetracyclo[19.2.2.16,9.112,16]heptacosa-1(24),7,9(27),12,14,16(26),21(25),22-octaene-17-carboxamide is CC(C)c1ccc(N2C(=O)Cc3ccc(cc3)OCCCn3cc(nn3)COc3cccc(c3)C2C(=O)NC2CCCCC2)cc1.
What is the InChIKey of N-cyclohexyl-19-oxo-18-(4-propan-2-ylphenyl)-2,11-dioxa-6,7,8,18-tetrazatetracyclo[19.2.2.16,9.112,16]heptacosa-1(24),7,9(27),12,14,16(26),21(25),22-octaene-17-carboxamide?
The InChIKey is KSUMBNUAEBIQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N5O4/c1-26(2)28-14-16-32(17-15-28)42-35(43)22-27-12-18-33(19-13-27)45-21-7-20-41-24-31(39-40-41)25-46-34-11-6-8-29(23-34)36(42)37(44)38-30-9-4-3-5-10-30/h6,8,11-19,23-24,26,30,36H,3-5,7,9-10,20-22,25H2,1-2H3,(H,38,44).
What are the key properties of N-cyclohexyl-19-oxo-18-(4-propan-2-ylphenyl)-2,11-dioxa-6,7,8,18-tetrazatetracyclo[19.2.2.16,9.112,16]heptacosa-1(24),7,9(27),12,14,16(26),21(25),22-octaene-17-carboxamide?
N-cyclohexyl-19-oxo-18-(4-propan-2-ylphenyl)-2,11-dioxa-6,7,8,18-tetrazatetracyclo[19.2.2.16,9.112,16]heptacosa-1(24),7,9(27),12,14,16(26),21(25),22-octaene-17-carboxamide has a molecular weight of 621.78 g/mol, XLogP of 6.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-19-oxo-18-(4-propan-2-ylphenyl)-2,11-dioxa-6,7,8,18-tetrazatetracyclo[19.2.2.16,9.112,16]heptacosa-1(24),7,9(27),12,14,16(26),21(25),22-octaene-17-carboxamide is sourced from PubChem (CID 164625836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).