5-(2-hydroxypyrrolidin-1-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one

C22H24N4O4 — CID 166835963

IUPAC5-(2-hydroxypyrrolidin-1-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one
SMILESO=C1NCCCOc2ccc3[nH]nc(c3c2)-c2ccc(N3CCCC3O)c(c2)CO1
InChIInChI=1S/C22H24N4O4/c27-20-3-1-9-26(20)19-7-4-14-11-15(19)13-30-22(28)23-8-2-10-29-16-5-6-18-17(12-16)21(14)25-24-18/h4-7,11-12,20,27H,1-3,8-10,13H2,(H,23,28)(H,24,25)
InChIKeyMCXTZQXXHSBVJZ-UHFFFAOYSA-N
MW408.46 g/mol
LogP3.16
Rot. Bonds1

About 5-(2-hydroxypyrrolidin-1-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one

5-(2-hydroxypyrrolidin-1-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one (PubChem CID 166835963) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 5-(2-hydroxypyrrolidin-1-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one.

Molecular Properties

Compound Name5-(2-hydroxypyrrolidin-1-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one
PubChem CID166835963
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name5-(2-hydroxypyrrolidin-1-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one
SMILESO=C1NCCCOc2ccc3[nH]nc(c3c2)-c2ccc(N3CCCC3O)c(c2)CO1
InChIInChI=1S/C22H24N4O4/c27-20-3-1-9-26(20)19-7-4-14-11-15(19)13-30-22(28)23-8-2-10-29-16-5-6-18-17(12-16)21(14)25-24-18/h4-7,11-12,20,27H,1-3,8-10,13H2,(H,23,28)(H,24,25)
InChIKeyMCXTZQXXHSBVJZ-UHFFFAOYSA-N
XLogP3.16
TPSA99.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-(2-hydroxypyrrolidin-1-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one 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

8,14-dioxa-5,10,19,20,23-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one
CID 166835846
4-(2-morpholin-4-ylethoxy)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one
CID 166835881
4-fluoro-14-oxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one
CID 171058978
3-[2-methoxyethyl(methyl)amino]-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one
CID 168861699
(13R)-13-methyl-8,14-dioxa-4,10,19,20,23-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one
CID 163633490
(12R)-12-fluoro-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-9-one
CID 166836028
(12R)-12-fluoro-8,14-dioxa-4,10,19,20,23-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one
CID 166836033
14-methyl-8-oxa-10,14,19,20-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),15(22),16,18(21)-pentaen-9-one
CID 163723634
(12R)-12-methyl-13-oxa-4,5,9,18,19-pentazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2(22),3,14(21),15,17(20)-hexaen-8-one
CID 170648529
3-methyl-7,10,14-trioxa-23-thia-4,19,20-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2,4,15(22),16,18(21)-hexaene
CID 174172924
(9S,13S)-9,13-dimethyl-7,10,14-trioxa-5,19,20,23-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaene
CID 170698440
3-(4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-1H-indazol-5-amine
CID 86711007

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxypyrrolidin-1-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one?
The IUPAC name of 5-(2-hydroxypyrrolidin-1-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one (CID 166835963) is 5-(2-hydroxypyrrolidin-1-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one.
What is the SMILES notation for 5-(2-hydroxypyrrolidin-1-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one?
The canonical SMILES for 5-(2-hydroxypyrrolidin-1-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one is O=C1NCCCOc2ccc3[nH]nc(c3c2)-c2ccc(N3CCCC3O)c(c2)CO1.
What is the InChIKey of 5-(2-hydroxypyrrolidin-1-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one?
The InChIKey is MCXTZQXXHSBVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c27-20-3-1-9-26(20)19-7-4-14-11-15(19)13-30-22(28)23-8-2-10-29-16-5-6-18-17(12-16)21(14)25-24-18/h4-7,11-12,20,27H,1-3,8-10,13H2,(H,23,28)(H,24,25).
What are the key properties of 5-(2-hydroxypyrrolidin-1-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one?
5-(2-hydroxypyrrolidin-1-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one has a molecular weight of 408.46 g/mol, XLogP of 3.16, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxypyrrolidin-1-yl)-8,14-dioxa-10,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18(21)-heptaen-9-one is sourced from PubChem (CID 166835963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).