N-cyclohexyl-9-oxo-8-(4-propan-2-ylphenyl)-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide

C42H45N5O4 — CID 164615645

IUPACN-cyclohexyl-9-oxo-8-(4-propan-2-ylphenyl)-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide
SMILESCC(C)c1ccc(N2C(=O)Cc3ccc(cc3)OCCn3cc(nn3)COc3ccc(cc3)-c3cccc(c3)C2C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C42H45N5O4/c1-29(2)31-13-17-37(18-14-31)47-40(48)25-30-11-19-38(20-12-30)50-24-23-46-27-36(44-45-46)28-51-39-21-15-32(16-22-39)33-7-6-8-34(26-33)41(47)42(49)43-35-9-4-3-5-10-35/h6-8,11-22,26-27,29,35,41H,3-5,9-10,23-25,28H2,1-2H3,(H,43,49)
InChIKeyYZFKBSKRBGBXQG-UHFFFAOYSA-N
MW683.85 g/mol
LogP7.81
Rot. Bonds4

About N-cyclohexyl-9-oxo-8-(4-propan-2-ylphenyl)-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide

N-cyclohexyl-9-oxo-8-(4-propan-2-ylphenyl)-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide (PubChem CID 164615645) has the molecular formula C42H45N5O4 and a molecular weight of 683.85 g/mol. Its IUPAC name is N-cyclohexyl-9-oxo-8-(4-propan-2-ylphenyl)-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-9-oxo-8-(4-propan-2-ylphenyl)-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide
PubChem CID164615645
Molecular FormulaC42H45N5O4
Molecular Weight683.85 g/mol
Exact Mass683.35
IUPAC NameN-cyclohexyl-9-oxo-8-(4-propan-2-ylphenyl)-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide
SMILESCC(C)c1ccc(N2C(=O)Cc3ccc(cc3)OCCn3cc(nn3)COc3ccc(cc3)-c3cccc(c3)C2C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C42H45N5O4/c1-29(2)31-13-17-37(18-14-31)47-40(48)25-30-11-19-38(20-12-30)50-24-23-46-27-36(44-45-46)28-51-39-21-15-32(16-22-39)33-7-6-8-34(26-33)41(47)42(49)43-35-9-4-3-5-10-35/h6-8,11-22,26-27,29,35,41H,3-5,9-10,23-25,28H2,1-2H3,(H,43,49)
InChIKeyYZFKBSKRBGBXQG-UHFFFAOYSA-N
XLogP7.81
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.85
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-cyclohexyl-9-oxo-8-(4-propan-2-ylphenyl)-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-9-oxo-8-(4-propan-2-ylphenyl)-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide?
The IUPAC name of N-cyclohexyl-9-oxo-8-(4-propan-2-ylphenyl)-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide (CID 164615645) is N-cyclohexyl-9-oxo-8-(4-propan-2-ylphenyl)-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide.
What is the SMILES notation for N-cyclohexyl-9-oxo-8-(4-propan-2-ylphenyl)-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide?
The canonical SMILES for N-cyclohexyl-9-oxo-8-(4-propan-2-ylphenyl)-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide is CC(C)c1ccc(N2C(=O)Cc3ccc(cc3)OCCn3cc(nn3)COc3ccc(cc3)-c3cccc(c3)C2C(=O)NC2CCCCC2)cc1.
What is the InChIKey of N-cyclohexyl-9-oxo-8-(4-propan-2-ylphenyl)-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide?
The InChIKey is YZFKBSKRBGBXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45N5O4/c1-29(2)31-13-17-37(18-14-31)47-40(48)25-30-11-19-38(20-12-30)50-24-23-46-27-36(44-45-46)28-51-39-21-15-32(16-22-39)33-7-6-8-34(26-33)41(47)42(49)43-35-9-4-3-5-10-35/h6-8,11-22,26-27,29,35,41H,3-5,9-10,23-25,28H2,1-2H3,(H,43,49).
What are the key properties of N-cyclohexyl-9-oxo-8-(4-propan-2-ylphenyl)-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide?
N-cyclohexyl-9-oxo-8-(4-propan-2-ylphenyl)-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide has a molecular weight of 683.85 g/mol, XLogP of 7.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-9-oxo-8-(4-propan-2-ylphenyl)-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide is sourced from PubChem (CID 164615645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).