1-[10-methoxy-19-(morpholin-4-ylmethyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-15-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

C30H35N7O4 — CID 155507845

IUPAC1-[10-methoxy-19-(morpholin-4-ylmethyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-15-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESCOc1ccc2cc1OCCN(C(=O)CCCn1cncn1)Cc1cc(CN3CCOCC3)cc(c1)-n1ccnc1-2
InChIInChI=1S/C30H35N7O4/c1-39-27-5-4-25-18-28(27)41-14-11-35(29(38)3-2-7-36-22-31-21-33-36)20-24-15-23(19-34-9-12-40-13-10-34)16-26(17-24)37-8-6-32-30(25)37/h4-6,8,15-18,21-22H,2-3,7,9-14,19-20H2,1H3
InChIKeyWLJCRLVYDZEFOC-UHFFFAOYSA-N
MW557.66 g/mol
LogP3.17
Rot. Bonds7

About 1-[10-methoxy-19-(morpholin-4-ylmethyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-15-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

1-[10-methoxy-19-(morpholin-4-ylmethyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-15-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 155507845) has the molecular formula C30H35N7O4 and a molecular weight of 557.66 g/mol. Its IUPAC name is 1-[10-methoxy-19-(morpholin-4-ylmethyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-15-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[10-methoxy-19-(morpholin-4-ylmethyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-15-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID155507845
Molecular FormulaC30H35N7O4
Molecular Weight557.66 g/mol
Exact Mass557.28
IUPAC Name1-[10-methoxy-19-(morpholin-4-ylmethyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-15-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESCOc1ccc2cc1OCCN(C(=O)CCCn1cncn1)Cc1cc(CN3CCOCC3)cc(c1)-n1ccnc1-2
InChIInChI=1S/C30H35N7O4/c1-39-27-5-4-25-18-28(27)41-14-11-35(29(38)3-2-7-36-22-31-21-33-36)20-24-15-23(19-34-9-12-40-13-10-34)16-26(17-24)37-8-6-32-30(25)37/h4-6,8,15-18,21-22H,2-3,7,9-14,19-20H2,1H3
InChIKeyWLJCRLVYDZEFOC-UHFFFAOYSA-N
XLogP3.17
TPSA99.77 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.66
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 1-[10-methoxy-19-(morpholin-4-ylmethyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-15-yl]-4-(1,2,4-triazol-1-yl)butan-1-one with MolForge

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Related Compounds

(5S)-5-[2-[10-methoxy-19-(morpholin-4-ylmethyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-15-yl]-2-oxoethyl]pyrrolidin-2-one
CID 155507194
formic acid;1-[10-methoxy-19-(morpholin-4-ylmethyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-15-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
CID 155940143
6-[10-methoxy-19-(morpholin-4-ylmethyl)-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-15-carbonyl]-1H-pyridin-2-one
CID 155497911
methyl 2-[[10-methoxy-19-(morpholin-4-ylmethyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-15-yl]sulfonyl]benzoate
CID 155492733
19-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-10-methoxy-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-14-one
CID 155498241
formic acid;(2S,6R)-17-methoxy-12-(4-methyl-1,3-thiazole-5-carbonyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155971559
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-carboxylic acid
CID 154816380
1-[[5-[1-(1,3-dihydro-2-benzofuran-5-yl)imidazol-2-yl]-2-methoxyphenyl]methyl]-1,2,4-triazole
CID 138387562
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 31338497
1-[5-[(5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)methyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-4-pyrazol-1-ylbutan-1-one
CID 155994359
1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 133109858
1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 155991801

Frequently Asked Questions

What is the IUPAC name of 1-[10-methoxy-19-(morpholin-4-ylmethyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-15-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-[10-methoxy-19-(morpholin-4-ylmethyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-15-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (CID 155507845) is 1-[10-methoxy-19-(morpholin-4-ylmethyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-15-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[10-methoxy-19-(morpholin-4-ylmethyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-15-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-[10-methoxy-19-(morpholin-4-ylmethyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-15-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is COc1ccc2cc1OCCN(C(=O)CCCn1cncn1)Cc1cc(CN3CCOCC3)cc(c1)-n1ccnc1-2.
What is the InChIKey of 1-[10-methoxy-19-(morpholin-4-ylmethyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-15-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is WLJCRLVYDZEFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O4/c1-39-27-5-4-25-18-28(27)41-14-11-35(29(38)3-2-7-36-22-31-21-33-36)20-24-15-23(19-34-9-12-40-13-10-34)16-26(17-24)37-8-6-32-30(25)37/h4-6,8,15-18,21-22H,2-3,7,9-14,19-20H2,1H3.
What are the key properties of 1-[10-methoxy-19-(morpholin-4-ylmethyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-15-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
1-[10-methoxy-19-(morpholin-4-ylmethyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-15-yl]-4-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 557.66 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-methoxy-19-(morpholin-4-ylmethyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-15-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 155507845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).