N-[2-(dimethylamino)ethyl]-16-oxo-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide

C23H29N3O4 — CID 110067651

IUPACN-[2-(dimethylamino)ethyl]-16-oxo-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
SMILESCN(C)CCNC(=O)c1ccc2c(c1)Cc1cccc(c1)C(=O)NCCOCCO2
InChIInChI=1S/C23H29N3O4/c1-26(2)10-8-24-23(28)19-6-7-21-20(16-19)15-17-4-3-5-18(14-17)22(27)25-9-11-29-12-13-30-21/h3-7,14,16H,8-13,15H2,1-2H3,(H,24,28)(H,25,27)
InChIKeySWBLZWANBNWTMR-UHFFFAOYSA-N
MW411.50 g/mol
LogP1.71
Rot. Bonds4

About N-[2-(dimethylamino)ethyl]-16-oxo-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide

N-[2-(dimethylamino)ethyl]-16-oxo-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide (PubChem CID 110067651) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-16-oxo-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-[2-(dimethylamino)ethyl]-16-oxo-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
PubChem CID110067651
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC NameN-[2-(dimethylamino)ethyl]-16-oxo-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
SMILESCN(C)CCNC(=O)c1ccc2c(c1)Cc1cccc(c1)C(=O)NCCOCCO2
InChIInChI=1S/C23H29N3O4/c1-26(2)10-8-24-23(28)19-6-7-21-20(16-19)15-17-4-3-5-18(14-17)22(27)25-9-11-29-12-13-30-21/h3-7,14,16H,8-13,15H2,1-2H3,(H,24,28)(H,25,27)
InChIKeySWBLZWANBNWTMR-UHFFFAOYSA-N
XLogP1.71
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-(dimethylamino)ethyl]-16-oxo-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

N-[2-(dimethylamino)ethyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 155995066
N-(2-hydroxyethyl)-N-methyl-16-oxo-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110070687
16-oxo-N-(pyridin-4-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110067612
N-[[2-(methoxymethyl)phenyl]methyl]-16-oxo-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110067592
16-oxo-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 110067611
N-(2-hydroxy-3-propan-2-yloxypropyl)-16-oxo-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110068010
16-oxo-N-[3-(1,2,4-triazol-1-yl)propyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110067657
N-(3-chlorophenyl)-16-oxo-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110070716
16-oxo-N-[(3-piperidin-1-ylphenyl)methyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110067596
5-(4-propan-2-ylpiperazine-1-carbonyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one
CID 110070690
5-(3-hydroxypiperidine-1-carbonyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one
CID 110070693
N-(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 155995085

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-16-oxo-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-[2-(dimethylamino)ethyl]-16-oxo-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide (CID 110067651) is N-[2-(dimethylamino)ethyl]-16-oxo-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-[2-(dimethylamino)ethyl]-16-oxo-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-[2-(dimethylamino)ethyl]-16-oxo-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide is CN(C)CCNC(=O)c1ccc2c(c1)Cc1cccc(c1)C(=O)NCCOCCO2.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-16-oxo-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 SWBLZWANBNWTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-26(2)10-8-24-23(28)19-6-7-21-20(16-19)15-17-4-3-5-18(14-17)22(27)25-9-11-29-12-13-30-21/h3-7,14,16H,8-13,15H2,1-2H3,(H,24,28)(H,25,27).
What are the key properties of N-[2-(dimethylamino)ethyl]-16-oxo-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide?
N-[2-(dimethylamino)ethyl]-16-oxo-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 411.50 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-16-oxo-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 110067651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).