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

C30H44N4O3 — CID 143464220

IUPACethane;(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
SMILESCC.CN/C=C\C/C1=N\CNc2ccc(N3CCOCC3)c(c2)COC/C=C\COC2=CCC=CC1=C2.[H][H]
InChIInChI=1S/C28H36N4O3.C2H6.H2/c1-29-12-6-9-27-23-7-2-3-8-26(20-23)35-16-5-4-15-34-21-24-19-25(30-22-31-27)10-11-28(24)32-13-17-33-18-14-32;1-2;/h2,4-8,10-12,19-20,29-30H,3,9,13-18,21-22H2,1H3;1-2H3;1H/b5-4-,12-6-,31-27+;;
InChIKeyBUWCREXZABXWMZ-BUIOLVSSSA-N
MW508.71 g/mol
LogP5.60
Rot. Bonds4

About 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

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 (PubChem CID 143464220) has the molecular formula C30H44N4O3 and a molecular weight of 508.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;(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
PubChem CID143464220
Molecular FormulaC30H44N4O3
Molecular Weight508.71 g/mol
Exact Mass508.34
IUPAC Nameethane;(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
SMILESCC.CN/C=C\C/C1=N\CNc2ccc(N3CCOCC3)c(c2)COC/C=C\COC2=CCC=CC1=C2.[H][H]
InChIInChI=1S/C28H36N4O3.C2H6.H2/c1-29-12-6-9-27-23-7-2-3-8-26(20-23)35-16-5-4-15-34-21-24-19-25(30-22-31-27)10-11-28(24)32-13-17-33-18-14-32;1-2;/h2,4-8,10-12,19-20,29-30H,3,9,13-18,21-22H2,1H3;1-2H3;1H/b5-4-,12-6-,31-27+;;
InChIKeyBUWCREXZABXWMZ-BUIOLVSSSA-N
XLogP5.60
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.71
LogP ≤ 55.60
H-Bond Donors ≤ 52
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 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CN/C=C\C/C1=N\CNc2ccc(N3CCOCC3)c(c2)COC/C=C\COC2=CCC=CC1=C2.[H][H].
What is the InChIKey of 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?
The InChIKey is BUWCREXZABXWMZ-BUIOLVSSSA-N. The full InChI is InChI=1S/C28H36N4O3.C2H6.H2/c1-29-12-6-9-27-23-7-2-3-8-26(20-23)35-16-5-4-15-34-21-24-19-25(30-22-31-27)10-11-28(24)32-13-17-33-18-14-32;1-2;/h2,4-8,10-12,19-20,29-30H,3,9,13-18,21-22H2,1H3;1-2H3;1H/b5-4-,12-6-,31-27+;;.
What are the key properties of 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?
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 has a molecular weight of 508.71 g/mol, XLogP of 5.60, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143464220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).