1-[3-[4-(7-morpholin-4-yl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-14-yl)piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one

C25H31N7O3 — CID 164545327

IUPAC1-[3-[4-(7-morpholin-4-yl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-14-yl)piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(N2CCC(c3cc4c(cn3)OCc3c(ncnc3N3CCOCC3)N4)CC2)C1
InChIInChI=1S/C25H31N7O3/c1-2-23(33)32-13-18(14-32)30-5-3-17(4-6-30)20-11-21-22(12-26-20)35-15-19-24(29-21)27-16-28-25(19)31-7-9-34-10-8-31/h2,11-12,16-18H,1,3-10,13-15H2,(H,27,28,29)
InChIKeyNFZGWDFZXQYOCK-UHFFFAOYSA-N
MW477.57 g/mol
LogP1.92
Rot. Bonds4

About 1-[3-[4-(7-morpholin-4-yl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-14-yl)piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one

1-[3-[4-(7-morpholin-4-yl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-14-yl)piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 164545327) has the molecular formula C25H31N7O3 and a molecular weight of 477.57 g/mol. Its IUPAC name is 1-[3-[4-(7-morpholin-4-yl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-14-yl)piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-(7-morpholin-4-yl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-14-yl)piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one
PubChem CID164545327
Molecular FormulaC25H31N7O3
Molecular Weight477.57 g/mol
Exact Mass477.25
IUPAC Name1-[3-[4-(7-morpholin-4-yl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-14-yl)piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(N2CCC(c3cc4c(cn3)OCc3c(ncnc3N3CCOCC3)N4)CC2)C1
InChIInChI=1S/C25H31N7O3/c1-2-23(33)32-13-18(14-32)30-5-3-17(4-6-30)20-11-21-22(12-26-20)35-15-19-24(29-21)27-16-28-25(19)31-7-9-34-10-8-31/h2,11-12,16-18H,1,3-10,13-15H2,(H,27,28,29)
InChIKeyNFZGWDFZXQYOCK-UHFFFAOYSA-N
XLogP1.92
TPSA95.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[3-[4-(7-morpholin-4-yl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-14-yl)piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(7-morpholin-4-yl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-14-yl)piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[4-(7-morpholin-4-yl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-14-yl)piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one (CID 164545327) is 1-[3-[4-(7-morpholin-4-yl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-14-yl)piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[4-(7-morpholin-4-yl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-14-yl)piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[4-(7-morpholin-4-yl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-14-yl)piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(N2CCC(c3cc4c(cn3)OCc3c(ncnc3N3CCOCC3)N4)CC2)C1.
What is the InChIKey of 1-[3-[4-(7-morpholin-4-yl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-14-yl)piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is NFZGWDFZXQYOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O3/c1-2-23(33)32-13-18(14-32)30-5-3-17(4-6-30)20-11-21-22(12-26-20)35-15-19-24(29-21)27-16-28-25(19)31-7-9-34-10-8-31/h2,11-12,16-18H,1,3-10,13-15H2,(H,27,28,29).
What are the key properties of 1-[3-[4-(7-morpholin-4-yl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-14-yl)piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one?
1-[3-[4-(7-morpholin-4-yl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-14-yl)piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 477.57 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(7-morpholin-4-yl-10-oxa-2,4,6,13-tetrazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-14-yl)piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 164545327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).