N-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]-15-(oxan-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide

C36H46N2O5 — CID 110072976

IUPACN-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]-15-(oxan-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
SMILESCOc1cc(C)c(CNC(=O)c2ccc3c(c2)Cc2cccc(c2)CN(C2CCOCC2)CCOCCO3)cc1C(C)C
InChIInChI=1S/C36H46N2O5/c1-25(2)33-22-31(26(3)18-35(33)40-4)23-37-36(39)29-8-9-34-30(21-29)20-27-6-5-7-28(19-27)24-38(12-15-42-16-17-43-34)32-10-13-41-14-11-32/h5-9,18-19,21-22,25,32H,10-17,20,23-24H2,1-4H3,(H,37,39)
InChIKeyOCWLZWIMLNBJHA-UHFFFAOYSA-N
MW586.77 g/mol
LogP6.04
Rot. Bonds6

About N-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]-15-(oxan-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide

N-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]-15-(oxan-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide (PubChem CID 110072976) has the molecular formula C36H46N2O5 and a molecular weight of 586.77 g/mol. Its IUPAC name is N-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]-15-(oxan-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]-15-(oxan-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
PubChem CID110072976
Molecular FormulaC36H46N2O5
Molecular Weight586.77 g/mol
Exact Mass586.34
IUPAC NameN-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]-15-(oxan-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
SMILESCOc1cc(C)c(CNC(=O)c2ccc3c(c2)Cc2cccc(c2)CN(C2CCOCC2)CCOCCO3)cc1C(C)C
InChIInChI=1S/C36H46N2O5/c1-25(2)33-22-31(26(3)18-35(33)40-4)23-37-36(39)29-8-9-34-30(21-29)20-27-6-5-7-28(19-27)24-38(12-15-42-16-17-43-34)32-10-13-41-14-11-32/h5-9,18-19,21-22,25,32H,10-17,20,23-24H2,1-4H3,(H,37,39)
InChIKeyOCWLZWIMLNBJHA-UHFFFAOYSA-N
XLogP6.04
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.77
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]-15-(oxan-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide with MolForge

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Related Compounds

2-[(2-chlorophenyl)methyl-[15-(oxan-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl]amino]acetic acid
CID 110072808
N-[(2-methoxyphenyl)methyl]-15-methyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110072916
5-ethyl-15-(oxan-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene
CID 133072840
(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[15-(oxan-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl]methanone
CID 110072627
N-[(4-chlorophenyl)methyl]-15-(2-methylpropyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110072456
N-[(4-ethoxyphenyl)methyl]-15-(2-methylpropyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110072462
15-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110072459
N-[(3-piperidin-1-ylphenyl)methyl]-15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 155993853
15-(3-methylbutyl)-N-pentan-3-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110072891
N-[2-(4-fluorophenyl)ethyl]-15-(3-methylbutyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110072400
2-[(15-propan-2-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl)amino]propanoic acid
CID 110072765
N-(2-methylpropyl)-15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110072593

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]-15-(oxan-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide?
The IUPAC name of N-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]-15-(oxan-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide (CID 110072976) is N-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]-15-(oxan-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide.
What is the SMILES notation for N-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]-15-(oxan-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide?
The canonical SMILES for N-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]-15-(oxan-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide is COc1cc(C)c(CNC(=O)c2ccc3c(c2)Cc2cccc(c2)CN(C2CCOCC2)CCOCCO3)cc1C(C)C.
What is the InChIKey of N-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]-15-(oxan-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide?
The InChIKey is OCWLZWIMLNBJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N2O5/c1-25(2)33-22-31(26(3)18-35(33)40-4)23-37-36(39)29-8-9-34-30(21-29)20-27-6-5-7-28(19-27)24-38(12-15-42-16-17-43-34)32-10-13-41-14-11-32/h5-9,18-19,21-22,25,32H,10-17,20,23-24H2,1-4H3,(H,37,39).
What are the key properties of N-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]-15-(oxan-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide?
N-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]-15-(oxan-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide has a molecular weight of 586.77 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]-15-(oxan-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide is sourced from PubChem (CID 110072976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).