5-[methyl(2-phenylethyl)amino]-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one

C26H35N3O3 — CID 110068025

IUPAC5-[methyl(2-phenylethyl)amino]-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one
SMILESCN(CCc1ccccc1)c1ccc2c(c1)CN1CCCC(C1)C(=O)NCCOCCO2
InChIInChI=1S/C26H35N3O3/c1-28(14-11-21-6-3-2-4-7-21)24-9-10-25-23(18-24)20-29-13-5-8-22(19-29)26(30)27-12-15-31-16-17-32-25/h2-4,6-7,9-10,18,22H,5,8,11-17,19-20H2,1H3,(H,27,30)
InChIKeyZOJRMMVROIINMR-UHFFFAOYSA-N
MW437.58 g/mol
LogP3.10
Rot. Bonds4

About 5-[methyl(2-phenylethyl)amino]-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one

5-[methyl(2-phenylethyl)amino]-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one (PubChem CID 110068025) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is 5-[methyl(2-phenylethyl)amino]-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one.

Molecular Properties

Compound Name5-[methyl(2-phenylethyl)amino]-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one
PubChem CID110068025
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Name5-[methyl(2-phenylethyl)amino]-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one
SMILESCN(CCc1ccccc1)c1ccc2c(c1)CN1CCCC(C1)C(=O)NCCOCCO2
InChIInChI=1S/C26H35N3O3/c1-28(14-11-21-6-3-2-4-7-21)24-9-10-25-23(18-24)20-29-13-5-8-22(19-29)26(30)27-12-15-31-16-17-32-25/h2-4,6-7,9-10,18,22H,5,8,11-17,19-20H2,1H3,(H,27,30)
InChIKeyZOJRMMVROIINMR-UHFFFAOYSA-N
XLogP3.10
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5-[2-(4-fluorophenyl)ethylamino]-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one
CID 110068024
5-(2-pyridin-2-ylethylamino)-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one
CID 110075732
5-(pyridin-2-ylamino)-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one
CID 110068022
(7S)-19-(3-fluoro-4-methylphenyl)-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-8-one
CID 110067071
19-(oxan-4-ylmethylamino)-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-8-one
CID 110067507
N-methyl-N-(2-phenylethyl)-1-azabicyclo[3.3.1]non-3-ene-4-carboxamide
CID 141077616
trans-(12S,17S)-12,17-dibenzyl-1,4,7-trioxa-10,13,16,19-tetrazacyclohenicosane-11,14,15,18-tetrone
CID 101211209
1-[[4-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide
CID 45166002
N-benzyl-N-methyl-2-[(14E,16S,17S)-8-[methyl(2-pyridin-2-ylethyl)amino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]acetamide
CID 71692926
(9S)-9-methyl-3-(3-phenylpropyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
CID 110075144
N-[[4-[2-(dimethylamino)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(2-phenylethyl)acetamide
CID 90383637
11-benzyl-15-(3-morpholin-4-yl-3-oxopropyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-9-one
CID 175657358

Frequently Asked Questions

What is the IUPAC name of 5-[methyl(2-phenylethyl)amino]-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one?
The IUPAC name of 5-[methyl(2-phenylethyl)amino]-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one (CID 110068025) is 5-[methyl(2-phenylethyl)amino]-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one.
What is the SMILES notation for 5-[methyl(2-phenylethyl)amino]-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one?
The canonical SMILES for 5-[methyl(2-phenylethyl)amino]-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one is CN(CCc1ccccc1)c1ccc2c(c1)CN1CCCC(C1)C(=O)NCCOCCO2.
What is the InChIKey of 5-[methyl(2-phenylethyl)amino]-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one?
The InChIKey is ZOJRMMVROIINMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-28(14-11-21-6-3-2-4-7-21)24-9-10-25-23(18-24)20-29-13-5-8-22(19-29)26(30)27-12-15-31-16-17-32-25/h2-4,6-7,9-10,18,22H,5,8,11-17,19-20H2,1H3,(H,27,30).
What are the key properties of 5-[methyl(2-phenylethyl)amino]-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one?
5-[methyl(2-phenylethyl)amino]-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one has a molecular weight of 437.58 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl(2-phenylethyl)amino]-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one is sourced from PubChem (CID 110068025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).