N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-10-methoxy-14-oxo-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaene-19-carboxamide

C29H26N4O6 — CID 155496798

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-10-methoxy-14-oxo-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaene-19-carboxamide
SMILESCOc1ccc2cc1OCC(=O)NCc1cc(C(=O)NCC3COc4ccccc4O3)cc(c1)-n1ccnc1-2
InChIInChI=1S/C29H26N4O6/c1-36-23-7-6-19-13-26(23)38-17-27(34)31-14-18-10-20(12-21(11-18)33-9-8-30-28(19)33)29(35)32-15-22-16-37-24-4-2-3-5-25(24)39-22/h2-13,22H,14-17H2,1H3,(H,31,34)(H,32,35)
InChIKeyHQVBDZXALVOGSY-UHFFFAOYSA-N
MW526.55 g/mol
LogP3.13
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-10-methoxy-14-oxo-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaene-19-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-10-methoxy-14-oxo-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaene-19-carboxamide (PubChem CID 155496798) has the molecular formula C29H26N4O6 and a molecular weight of 526.55 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-10-methoxy-14-oxo-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaene-19-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-10-methoxy-14-oxo-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaene-19-carboxamide
PubChem CID155496798
Molecular FormulaC29H26N4O6
Molecular Weight526.55 g/mol
Exact Mass526.19
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-10-methoxy-14-oxo-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaene-19-carboxamide
SMILESCOc1ccc2cc1OCC(=O)NCc1cc(C(=O)NCC3COc4ccccc4O3)cc(c1)-n1ccnc1-2
InChIInChI=1S/C29H26N4O6/c1-36-23-7-6-19-13-26(23)38-17-27(34)31-14-18-10-20(12-21(11-18)33-9-8-30-28(19)33)29(35)32-15-22-16-37-24-4-2-3-5-25(24)39-22/h2-13,22H,14-17H2,1H3,(H,31,34)(H,32,35)
InChIKeyHQVBDZXALVOGSY-UHFFFAOYSA-N
XLogP3.13
TPSA112.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.55
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-10-methoxy-14-oxo-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaene-19-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzamide
CID 845157
3-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4,5-dimethoxybenzamide
CID 8759633
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 3439338
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,5-dimethylbenzamide
CID 7758543
N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]-3,4-dimethoxybenzamide
CID 51166778
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-ethoxy-3-methylbenzamide
CID 86937944
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethylbenzamide
CID 40551299
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxy-4-(1H-pyrazol-4-yl)benzamide
CID 117075243
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-diethoxybenzamide
CID 8872749
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4,5-triethoxybenzamide
CID 7924872
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbenzamide
CID 7758589
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3,4-trimethoxybenzamide
CID 3143895

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-10-methoxy-14-oxo-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaene-19-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-10-methoxy-14-oxo-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaene-19-carboxamide (CID 155496798) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-10-methoxy-14-oxo-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaene-19-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-10-methoxy-14-oxo-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaene-19-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-10-methoxy-14-oxo-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaene-19-carboxamide is COc1ccc2cc1OCC(=O)NCc1cc(C(=O)NCC3COc4ccccc4O3)cc(c1)-n1ccnc1-2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-10-methoxy-14-oxo-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaene-19-carboxamide?
The InChIKey is HQVBDZXALVOGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O6/c1-36-23-7-6-19-13-26(23)38-17-27(34)31-14-18-10-20(12-21(11-18)33-9-8-30-28(19)33)29(35)32-15-22-16-37-24-4-2-3-5-25(24)39-22/h2-13,22H,14-17H2,1H3,(H,31,34)(H,32,35).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-10-methoxy-14-oxo-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaene-19-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-10-methoxy-14-oxo-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaene-19-carboxamide has a molecular weight of 526.55 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-10-methoxy-14-oxo-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaene-19-carboxamide is sourced from PubChem (CID 155496798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).