(17E)-15,19-dimethyl-12-morpholin-4-yl-21-oxa-6,8,15,29-tetrazatetracyclo[20.4.1.12,7.19,13]nonacosa-1(27),2(29),4,6,9(28),10,12,17,22,25-decaene

C30H37N5O2 — CID 143464433

IUPAC(17E)-15,19-dimethyl-12-morpholin-4-yl-21-oxa-6,8,15,29-tetrazatetracyclo[20.4.1.12,7.19,13]nonacosa-1(27),2(29),4,6,9(28),10,12,17,22,25-decaene
SMILESCC1/C=C\CN(C)Cc2cc(ccc2N2CCOCC2)NC2=NC=CCC(=N2)C2=CC(=CCC=C2)OC1
InChIInChI=1S/C30H37N5O2/c1-23-7-6-14-34(2)21-25-19-26(11-12-29(25)35-15-17-36-18-16-35)32-30-31-13-5-10-28(33-30)24-8-3-4-9-27(20-24)37-22-23/h3,5-9,11-13,19-20,23H,4,10,14-18,21-22H2,1-2H3,(H,31,32)/b7-6-
InChIKeySQLXKXRCQDTUSI-SREVYHEPSA-N
MW499.66 g/mol
LogP5.07
Rot. Bonds1

About (17E)-15,19-dimethyl-12-morpholin-4-yl-21-oxa-6,8,15,29-tetrazatetracyclo[20.4.1.12,7.19,13]nonacosa-1(27),2(29),4,6,9(28),10,12,17,22,25-decaene

(17E)-15,19-dimethyl-12-morpholin-4-yl-21-oxa-6,8,15,29-tetrazatetracyclo[20.4.1.12,7.19,13]nonacosa-1(27),2(29),4,6,9(28),10,12,17,22,25-decaene (PubChem CID 143464433) has the molecular formula C30H37N5O2 and a molecular weight of 499.66 g/mol. Its IUPAC name is (17E)-15,19-dimethyl-12-morpholin-4-yl-21-oxa-6,8,15,29-tetrazatetracyclo[20.4.1.12,7.19,13]nonacosa-1(27),2(29),4,6,9(28),10,12,17,22,25-decaene.

Molecular Properties

Compound Name(17E)-15,19-dimethyl-12-morpholin-4-yl-21-oxa-6,8,15,29-tetrazatetracyclo[20.4.1.12,7.19,13]nonacosa-1(27),2(29),4,6,9(28),10,12,17,22,25-decaene
PubChem CID143464433
Molecular FormulaC30H37N5O2
Molecular Weight499.66 g/mol
Exact Mass499.29
IUPAC Name(17E)-15,19-dimethyl-12-morpholin-4-yl-21-oxa-6,8,15,29-tetrazatetracyclo[20.4.1.12,7.19,13]nonacosa-1(27),2(29),4,6,9(28),10,12,17,22,25-decaene
SMILESCC1/C=C\CN(C)Cc2cc(ccc2N2CCOCC2)NC2=NC=CCC(=N2)C2=CC(=CCC=C2)OC1
InChIInChI=1S/C30H37N5O2/c1-23-7-6-14-34(2)21-25-19-26(11-12-29(25)35-15-17-36-18-16-35)32-30-31-13-5-10-28(33-30)24-8-3-4-9-27(20-24)37-22-23/h3,5-9,11-13,19-20,23H,4,10,14-18,21-22H2,1-2H3,(H,31,32)/b7-6-
InChIKeySQLXKXRCQDTUSI-SREVYHEPSA-N
XLogP5.07
TPSA61.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.66
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (17E)-15,19-dimethyl-12-morpholin-4-yl-21-oxa-6,8,15,29-tetrazatetracyclo[20.4.1.12,7.19,13]nonacosa-1(27),2(29),4,6,9(28),10,12,17,22,25-decaene with MolForge

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Related Compounds

N,N-diethyl-2-methoxyethanamine;ethane;(E)-5-[3-fluoro-5-[2-(3-methylanilino)-5H-1,3-diazepin-4-yl]cyclohepta-1,3-dien-1-yl]oxypent-2-en-1-ol
CID 143464132
ethane;(Z)-N-methyl-3-[(2E,14Z)-9-morpholin-4-yl-12,17-dioxa-3,5-diazatricyclo[16.4.1.16,10]tetracosa-1(23),2,6(24),7,9,14,18,21-octaen-2-yl]prop-1-en-1-amine;molecular hydrogen
CID 143464220
(17E)-15,19-dimethyl-12-morpholin-4-yl-21-oxa-6,8,15,29-tetrazatetracyclo[20.4.1.12,7.19,13]nonacosa-1(27),2(29),4,6,9(28),10,12,17,22,25-decaene;molecular hydrogen
CID 143464432
(10E,12E,14E)-11,12,15-trimethyl-4-morpholin-4-yl-16-oxa-1,8,10,19-tetrazatricyclo[18.2.2.13,7]pentacosa-3,5,7(25),8,10,12,14-heptaen-9-amine
CID 143861869
(1Z)-2-methyl-1-(3-methylbut-3-en-2-ylidene)-3-[3-(morpholin-4-ylmethyl)phenyl]guanidine
CID 144182618
2-amino-5-[[amino(hydroxy)methyl]amino]-N'-ethenyl-N-[(2E,4E)-5-[(2E,4Z)-6-iminohepta-2,4-dien-3-yl]oxy-6-methylhepta-2,4,6-trien-2-yl]benzenecarboximidamide
CID 163444065
(4E,7E,12E)-8-ethenyl-N-ethyl-5,15-dimethyl-6-methylidene-9-oxa-2,4,15-triazabicyclo[15.3.1]henicosa-1(20),4,7,12,17(21),18-hexaen-3-imine;molecular hydrogen;propane
CID 171081189
2-ethenyl-1-[4-methyl-3-[(3R)-1-propylpyrrolidin-3-yl]oxycyclohexa-2,4-dien-1-ylidene]-3-[3-(1-nitrosoethyl)phenyl]guanidine
CID 173479637
(Z)-N-methyl-3-[(2E,14Z)-9-morpholin-4-yl-12,17-dioxa-3,5-diazatricyclo[16.4.1.16,10]tetracosa-1(23),2,6(24),7,9,14,18,21-octaen-2-yl]prop-1-en-1-amine
CID 143464221
(4E,7E,12E)-8-ethenyl-N-ethyl-5,15-dimethyl-6-methylidene-9-oxa-2,4,15-triazabicyclo[15.3.1]henicosa-1(20),4,7,12,17(21),18-hexaen-3-imine
CID 171081190

Frequently Asked Questions

What is the IUPAC name of (17E)-15,19-dimethyl-12-morpholin-4-yl-21-oxa-6,8,15,29-tetrazatetracyclo[20.4.1.12,7.19,13]nonacosa-1(27),2(29),4,6,9(28),10,12,17,22,25-decaene?
The IUPAC name of (17E)-15,19-dimethyl-12-morpholin-4-yl-21-oxa-6,8,15,29-tetrazatetracyclo[20.4.1.12,7.19,13]nonacosa-1(27),2(29),4,6,9(28),10,12,17,22,25-decaene (CID 143464433) is (17E)-15,19-dimethyl-12-morpholin-4-yl-21-oxa-6,8,15,29-tetrazatetracyclo[20.4.1.12,7.19,13]nonacosa-1(27),2(29),4,6,9(28),10,12,17,22,25-decaene.
What is the SMILES notation for (17E)-15,19-dimethyl-12-morpholin-4-yl-21-oxa-6,8,15,29-tetrazatetracyclo[20.4.1.12,7.19,13]nonacosa-1(27),2(29),4,6,9(28),10,12,17,22,25-decaene?
The canonical SMILES for (17E)-15,19-dimethyl-12-morpholin-4-yl-21-oxa-6,8,15,29-tetrazatetracyclo[20.4.1.12,7.19,13]nonacosa-1(27),2(29),4,6,9(28),10,12,17,22,25-decaene is CC1/C=C\CN(C)Cc2cc(ccc2N2CCOCC2)NC2=NC=CCC(=N2)C2=CC(=CCC=C2)OC1.
What is the InChIKey of (17E)-15,19-dimethyl-12-morpholin-4-yl-21-oxa-6,8,15,29-tetrazatetracyclo[20.4.1.12,7.19,13]nonacosa-1(27),2(29),4,6,9(28),10,12,17,22,25-decaene?
The InChIKey is SQLXKXRCQDTUSI-SREVYHEPSA-N. The full InChI is InChI=1S/C30H37N5O2/c1-23-7-6-14-34(2)21-25-19-26(11-12-29(25)35-15-17-36-18-16-35)32-30-31-13-5-10-28(33-30)24-8-3-4-9-27(20-24)37-22-23/h3,5-9,11-13,19-20,23H,4,10,14-18,21-22H2,1-2H3,(H,31,32)/b7-6-.
What are the key properties of (17E)-15,19-dimethyl-12-morpholin-4-yl-21-oxa-6,8,15,29-tetrazatetracyclo[20.4.1.12,7.19,13]nonacosa-1(27),2(29),4,6,9(28),10,12,17,22,25-decaene?
(17E)-15,19-dimethyl-12-morpholin-4-yl-21-oxa-6,8,15,29-tetrazatetracyclo[20.4.1.12,7.19,13]nonacosa-1(27),2(29),4,6,9(28),10,12,17,22,25-decaene has a molecular weight of 499.66 g/mol, XLogP of 5.07, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (17E)-15,19-dimethyl-12-morpholin-4-yl-21-oxa-6,8,15,29-tetrazatetracyclo[20.4.1.12,7.19,13]nonacosa-1(27),2(29),4,6,9(28),10,12,17,22,25-decaene is sourced from PubChem (CID 143464433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).