N-[2-(2-methoxyethoxy)-5-(12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)phenyl]prop-2-enamide

C25H25N5O4 — CID 86300315

IUPACN-[2-(2-methoxyethoxy)-5-(12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2ncc3c(n2)-c2[nH]c4c(c2CC3)C(=O)NCC4)ccc1OCCOC
InChIInChI=1S/C25H25N5O4/c1-3-20(31)28-18-12-14(5-7-19(18)34-11-10-33-2)24-27-13-15-4-6-16-21-17(8-9-26-25(21)32)29-23(16)22(15)30-24/h3,5,7,12-13,29H,1,4,6,8-11H2,2H3,(H,26,32)(H,28,31)
InChIKeyJYTVMTUFTPDSHB-UHFFFAOYSA-N
MW459.51 g/mol
LogP2.67
Rot. Bonds7

About N-[2-(2-methoxyethoxy)-5-(12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)phenyl]prop-2-enamide

N-[2-(2-methoxyethoxy)-5-(12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)phenyl]prop-2-enamide (PubChem CID 86300315) has the molecular formula C25H25N5O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is N-[2-(2-methoxyethoxy)-5-(12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-(2-methoxyethoxy)-5-(12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)phenyl]prop-2-enamide
PubChem CID86300315
Molecular FormulaC25H25N5O4
Molecular Weight459.51 g/mol
Exact Mass459.19
IUPAC NameN-[2-(2-methoxyethoxy)-5-(12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2ncc3c(n2)-c2[nH]c4c(c2CC3)C(=O)NCC4)ccc1OCCOC
InChIInChI=1S/C25H25N5O4/c1-3-20(31)28-18-12-14(5-7-19(18)34-11-10-33-2)24-27-13-15-4-6-16-21-17(8-9-26-25(21)32)29-23(16)22(15)30-24/h3,5,7,12-13,29H,1,4,6,8-11H2,2H3,(H,26,32)(H,28,31)
InChIKeyJYTVMTUFTPDSHB-UHFFFAOYSA-N
XLogP2.67
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyethoxy)-5-(12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[2-(2-methoxyethoxy)-5-(12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)phenyl]prop-2-enamide (CID 86300315) is N-[2-(2-methoxyethoxy)-5-(12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-(2-methoxyethoxy)-5-(12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[2-(2-methoxyethoxy)-5-(12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2ncc3c(n2)-c2[nH]c4c(c2CC3)C(=O)NCC4)ccc1OCCOC.
What is the InChIKey of N-[2-(2-methoxyethoxy)-5-(12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)phenyl]prop-2-enamide?
The InChIKey is JYTVMTUFTPDSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4/c1-3-20(31)28-18-12-14(5-7-19(18)34-11-10-33-2)24-27-13-15-4-6-16-21-17(8-9-26-25(21)32)29-23(16)22(15)30-24/h3,5,7,12-13,29H,1,4,6,8-11H2,2H3,(H,26,32)(H,28,31).
What are the key properties of N-[2-(2-methoxyethoxy)-5-(12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)phenyl]prop-2-enamide?
N-[2-(2-methoxyethoxy)-5-(12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)phenyl]prop-2-enamide has a molecular weight of 459.51 g/mol, XLogP of 2.67, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyethoxy)-5-(12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 86300315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).