(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

C28H36N4O3 — CID 143464221

IUPAC(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
SMILESCN/C=C\C/C1=N\CNc2ccc(N3CCOCC3)c(c2)COC/C=C\COC2=CCC=CC1=C2
InChIInChI=1S/C28H36N4O3/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/h2,4-8,10-12,19-20,29-30H,3,9,13-18,21-22H2,1H3/b5-4-,12-6-,31-27+
InChIKeyQGKPMQQVDRMQQA-PNSOAUMNSA-N
MW476.62 g/mol
LogP4.33
Rot. Bonds4

About (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

(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 (PubChem CID 143464221) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is (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 Properties

Compound Name(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
PubChem CID143464221
Molecular FormulaC28H36N4O3
Molecular Weight476.62 g/mol
Exact Mass476.28
IUPAC Name(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
SMILESCN/C=C\C/C1=N\CNc2ccc(N3CCOCC3)c(c2)COC/C=C\COC2=CCC=CC1=C2
InChIInChI=1S/C28H36N4O3/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/h2,4-8,10-12,19-20,29-30H,3,9,13-18,21-22H2,1H3/b5-4-,12-6-,31-27+
InChIKeyQGKPMQQVDRMQQA-PNSOAUMNSA-N
XLogP4.33
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 54.33
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'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN/C=C\C/C1=N\CNc2ccc(N3CCOCC3)c(c2)COC/C=C\COC2=CCC=CC1=C2.
What is the InChIKey of (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?
The InChIKey is QGKPMQQVDRMQQA-PNSOAUMNSA-N. The full InChI is InChI=1S/C28H36N4O3/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/h2,4-8,10-12,19-20,29-30H,3,9,13-18,21-22H2,1H3/b5-4-,12-6-,31-27+.
What are the key properties of (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?
(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 has a molecular weight of 476.62 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143464221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).