N-[2-methyl-5-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-4-yl)-3-pyridinyl]prop-2-enamide

C25H23N5O2 — CID 86300752

IUPACN-[2-methyl-5-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-4-yl)-3-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2cc3c(cn2)CCc2c-3[nH]c3c2C(=O)NC2(CC2)C3)cnc1C
InChIInChI=1S/C25H23N5O2/c1-3-21(31)28-18-8-15(12-26-13(18)2)19-9-17-14(11-27-19)4-5-16-22-20(29-23(16)17)10-25(6-7-25)30-24(22)32/h3,8-9,11-12,29H,1,4-7,10H2,2H3,(H,28,31)(H,30,32)
InChIKeyAPPUSHANHXECHW-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.49
Rot. Bonds3

About N-[2-methyl-5-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-4-yl)-3-pyridinyl]prop-2-enamide

N-[2-methyl-5-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-4-yl)-3-pyridinyl]prop-2-enamide (PubChem CID 86300752) has the molecular formula C25H23N5O2 and a molecular weight of 425.49 g/mol. Its IUPAC name is N-[2-methyl-5-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-4-yl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-methyl-5-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-4-yl)-3-pyridinyl]prop-2-enamide
PubChem CID86300752
Molecular FormulaC25H23N5O2
Molecular Weight425.49 g/mol
Exact Mass425.19
IUPAC NameN-[2-methyl-5-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-4-yl)-3-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2cc3c(cn2)CCc2c-3[nH]c3c2C(=O)NC2(CC2)C3)cnc1C
InChIInChI=1S/C25H23N5O2/c1-3-21(31)28-18-8-15(12-26-13(18)2)19-9-17-14(11-27-19)4-5-16-22-20(29-23(16)17)10-25(6-7-25)30-24(22)32/h3,8-9,11-12,29H,1,4-7,10H2,2H3,(H,28,31)(H,30,32)
InChIKeyAPPUSHANHXECHW-UHFFFAOYSA-N
XLogP3.49
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-methyl-5-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-4-yl)-3-pyridinyl]prop-2-enamide with MolForge

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Related Compounds

N-[2-[2-(dimethylamino)ethoxy]-5-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-4-yl)-3-pyridinyl]prop-2-enamide
CID 118603820
N-[2-[2-(dimethylamino)ethoxy]-5-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-4-yl)phenyl]prop-2-enamide
CID 86300751
(E)-N-[2-(4-methylpiperazin-1-yl)-5-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-4-yl)phenyl]-3-[4-[6-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)-3-pyridinyl]-12-oxo-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-14-yl]prop-2-enamide
CID 148841691
ethyl 3-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-4-yl)benzoate
CID 59558357
4-[[2-(1-hydroxyprop-2-enylamino)cyclopentyl]amino]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one
CID 138623043
N-[2-[2-(dimethylamino)ethoxy]-5-(12-oxo-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)phenyl]prop-2-enamide
CID 86300604
2-(4-methylpiperazin-1-yl)-5-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-4-yl)benzonitrile
CID 59558449
4-(4-methoxyphenyl)-1'-methylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-12-one
CID 56683316
4-[4-(3-hydroxy-3-methylbutyl)phenyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one;4-(3-hydroxy-3-methylbut-1-ynyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16)-pentaene-14,1'-cyclopropane]-12-one
CID 158106602
4-chlorospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one;4-[6-(oxan-4-yloxy)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclobutane]-12-one
CID 162164131
N-[2-methyl-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-pyridinyl]prop-2-enamide
CID 86302142
N-[2-(3-acetamidopropoxy)-5-[3-(2-iminoacetyl)-2-propyl-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinolin-8-yl]phenyl]prop-2-enamide
CID 123211633

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-4-yl)-3-pyridinyl]prop-2-enamide?
The IUPAC name of N-[2-methyl-5-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-4-yl)-3-pyridinyl]prop-2-enamide (CID 86300752) is N-[2-methyl-5-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-4-yl)-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for N-[2-methyl-5-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-4-yl)-3-pyridinyl]prop-2-enamide?
The canonical SMILES for N-[2-methyl-5-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-4-yl)-3-pyridinyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2cc3c(cn2)CCc2c-3[nH]c3c2C(=O)NC2(CC2)C3)cnc1C.
What is the InChIKey of N-[2-methyl-5-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-4-yl)-3-pyridinyl]prop-2-enamide?
The InChIKey is APPUSHANHXECHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2/c1-3-21(31)28-18-8-15(12-26-13(18)2)19-9-17-14(11-27-19)4-5-16-22-20(29-23(16)17)10-25(6-7-25)30-24(22)32/h3,8-9,11-12,29H,1,4-7,10H2,2H3,(H,28,31)(H,30,32).
What are the key properties of N-[2-methyl-5-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-4-yl)-3-pyridinyl]prop-2-enamide?
N-[2-methyl-5-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-4-yl)-3-pyridinyl]prop-2-enamide has a molecular weight of 425.49 g/mol, XLogP of 3.49, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-4-yl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 86300752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).