(16E)-3-methyl-10-(2-morpholin-4-ylethoxy)-14-oxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene

C29H35N5O3 — CID 71049697

IUPAC(16E)-3-methyl-10-(2-morpholin-4-ylethoxy)-14-oxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene
SMILESCc1cnc2nc1-c1ccnc(c1)CCC/C=C/COCc1cc(cc(OCCN3CCOCC3)c1)N2
InChIInChI=1S/C29H35N5O3/c1-22-20-31-29-32-26-16-23(17-27(19-26)37-15-11-34-9-13-35-14-10-34)21-36-12-5-3-2-4-6-25-18-24(7-8-30-25)28(22)33-29/h3,5,7-8,16-20H,2,4,6,9-15,21H2,1H3,(H,31,32,33)/b5-3+
InChIKeyFXYUVZDCANIXNU-HWKANZROSA-N
MW501.63 g/mol
LogP4.71
Rot. Bonds4

About (16E)-3-methyl-10-(2-morpholin-4-ylethoxy)-14-oxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene

(16E)-3-methyl-10-(2-morpholin-4-ylethoxy)-14-oxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene (PubChem CID 71049697) has the molecular formula C29H35N5O3 and a molecular weight of 501.63 g/mol. Its IUPAC name is (16E)-3-methyl-10-(2-morpholin-4-ylethoxy)-14-oxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene.

Molecular Properties

Compound Name(16E)-3-methyl-10-(2-morpholin-4-ylethoxy)-14-oxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene
PubChem CID71049697
Molecular FormulaC29H35N5O3
Molecular Weight501.63 g/mol
Exact Mass501.27
IUPAC Name(16E)-3-methyl-10-(2-morpholin-4-ylethoxy)-14-oxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene
SMILESCc1cnc2nc1-c1ccnc(c1)CCC/C=C/COCc1cc(cc(OCCN3CCOCC3)c1)N2
InChIInChI=1S/C29H35N5O3/c1-22-20-31-29-32-26-16-23(17-27(19-26)37-15-11-34-9-13-35-14-10-34)21-36-12-5-3-2-4-6-25-18-24(7-8-30-25)28(22)33-29/h3,5,7-8,16-20H,2,4,6,9-15,21H2,1H3,(H,31,32,33)/b5-3+
InChIKeyFXYUVZDCANIXNU-HWKANZROSA-N
XLogP4.71
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (16E)-3-methyl-10-(2-morpholin-4-ylethoxy)-14-oxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene with MolForge

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Related Compounds

(16E)-3-methyl-11-(3-pyrrolidin-1-ylpropoxy)-14,20-dioxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
CID 25154562
(16E)-3-fluoro-11-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]-14,20-dioxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
CID 25154520
(10E)-5-methoxy-16-(2-morpholin-4-ylethoxy)-7,13-dioxa-20,22,24,28-tetrazapentacyclo[19.6.1.12,6.115,19.023,27]triaconta-1(27),2(30),3,5,10,15,17,19(29),21(28),22,25-undecaene
CID 71496087
4-[2-(4-methylnaphthalen-2-yl)oxyethyl]morpholine
CID 143504994
4-[2-[[2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]-4-pyridinyl]oxy]ethyl]morpholine
CID 161477004
[4-[(16E)-3-fluoro-14,20-dioxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 25154641
(16E)-23-fluoro-3,14-dimethyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;(16E)-14-methyl-11-[2-(4-methylpiperazin-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-14-methyl-11-morpholin-4-yl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-14-methyl-11-(2-pyrrolidin-1-ylethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-14-(pyridin-2-ylmethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene
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(16Z)-11-(2-pyrrolidin-1-ylethoxy)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-22-ol
CID 136596247
zinc 4-[2-[4-[10,15,20-tris[4-(2-morpholin-4-ylethoxy)phenyl]porphyrin-22,24-diid-5-yl]phenoxy]ethyl]morpholine
CID 5155492
methane;4-[2-(4-methylphenoxy)ethyl]morpholine
CID 162149342
4-[2-[4-(3-fluoro-4-methylphenyl)phenoxy]ethyl]morpholine
CID 123641546
(16E)-23-fluoro-3,14-dimethyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene
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Frequently Asked Questions

What is the IUPAC name of (16E)-3-methyl-10-(2-morpholin-4-ylethoxy)-14-oxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene?
The IUPAC name of (16E)-3-methyl-10-(2-morpholin-4-ylethoxy)-14-oxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene (CID 71049697) is (16E)-3-methyl-10-(2-morpholin-4-ylethoxy)-14-oxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene.
What is the SMILES notation for (16E)-3-methyl-10-(2-morpholin-4-ylethoxy)-14-oxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene?
The canonical SMILES for (16E)-3-methyl-10-(2-morpholin-4-ylethoxy)-14-oxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene is Cc1cnc2nc1-c1ccnc(c1)CCC/C=C/COCc1cc(cc(OCCN3CCOCC3)c1)N2.
What is the InChIKey of (16E)-3-methyl-10-(2-morpholin-4-ylethoxy)-14-oxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene?
The InChIKey is FXYUVZDCANIXNU-HWKANZROSA-N. The full InChI is InChI=1S/C29H35N5O3/c1-22-20-31-29-32-26-16-23(17-27(19-26)37-15-11-34-9-13-35-14-10-34)21-36-12-5-3-2-4-6-25-18-24(7-8-30-25)28(22)33-29/h3,5,7-8,16-20H,2,4,6,9-15,21H2,1H3,(H,31,32,33)/b5-3+.
What are the key properties of (16E)-3-methyl-10-(2-morpholin-4-ylethoxy)-14-oxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene?
(16E)-3-methyl-10-(2-morpholin-4-ylethoxy)-14-oxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene has a molecular weight of 501.63 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (16E)-3-methyl-10-(2-morpholin-4-ylethoxy)-14-oxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene is sourced from PubChem (CID 71049697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).