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

C29H34N2O3 — CID 110072916

IUPACN-[(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
SMILESCOc1ccccc1CNC(=O)c1ccc2c(c1)Cc1cccc(c1)CN(C)CCCCCO2
InChIInChI=1S/C29H34N2O3/c1-31-15-6-3-7-16-34-28-14-13-24(19-26(28)18-22-9-8-10-23(17-22)21-31)29(32)30-20-25-11-4-5-12-27(25)33-2/h4-5,8-14,17,19H,3,6-7,15-16,18,20-21H2,1-2H3,(H,30,32)
InChIKeyICDPKSLLCOVOBH-UHFFFAOYSA-N
MW458.60 g/mol
LogP5.21
Rot. Bonds4

About 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

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 (PubChem CID 110072916) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID110072916
Molecular FormulaC29H34N2O3
Molecular Weight458.60 g/mol
Exact Mass458.26
IUPAC NameN-[(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
SMILESCOc1ccccc1CNC(=O)c1ccc2c(c1)Cc1cccc(c1)CN(C)CCCCCO2
InChIInChI=1S/C29H34N2O3/c1-31-15-6-3-7-16-34-28-14-13-24(19-26(28)18-22-9-8-10-23(17-22)21-31)29(32)30-20-25-11-4-5-12-27(25)33-2/h4-5,8-14,17,19H,3,6-7,15-16,18,20-21H2,1-2H3,(H,30,32)
InChIKeyICDPKSLLCOVOBH-UHFFFAOYSA-N
XLogP5.21
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

N-(3-hydroxypropyl)-15-methyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110072948
N-[2-(4-fluorophenyl)ethyl]-15-methyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110072938
15-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110072901
N-[2-(1-cyclopentylpiperidin-2-yl)ethyl]-15-methyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 155993823
N-(cyclopropylmethyl)-15-propyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 155993738
15-methyl-N-[2-(1,2,6-trimethylindol-3-yl)ethyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110072942
15-(cyclopropylmethyl)-N-(2-pyrrolidin-1-ylethyl)-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110072536
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
(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(15-methyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl)methanone
CID 110072983
N-[2-(4-fluorophenyl)-2-methylpropyl]-15-propyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 155993743
2-[(15-propyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl)amino]propanoic acid
CID 110072755
N-[(2-methoxyphenyl)methyl]-3-(piperidine-1-carbonyl)benzamide
CID 109051991

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccccc1CNC(=O)c1ccc2c(c1)Cc1cccc(c1)CN(C)CCCCCO2.
What is the InChIKey of 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?
The InChIKey is ICDPKSLLCOVOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-31-15-6-3-7-16-34-28-14-13-24(19-26(28)18-22-9-8-10-23(17-22)21-31)29(32)30-20-25-11-4-5-12-27(25)33-2/h4-5,8-14,17,19H,3,6-7,15-16,18,20-21H2,1-2H3,(H,30,32).
What are the key properties of 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?
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 has a molecular weight of 458.60 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110072916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).