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

C24H30N6O2 — CID 163676871

IUPACN-[1-methyl-4-[(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6-tetraene-14,1'-cyclopropane]-4-yl)amino]pyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1CN(C)CC1Nc1cc2c(cn1)CCC1=C2NC2CC3(CC3)NC(=O)C12
InChIInChI=1S/C24H30N6O2/c1-3-20(31)27-18-12-30(2)11-17(18)26-19-8-15-13(10-25-19)4-5-14-21-16(28-22(14)15)9-24(6-7-24)29-23(21)32/h3,8,10,16-18,21,28H,1,4-7,9,11-12H2,2H3,(H,25,26)(H,27,31)(H,29,32)
InChIKeyJHKUVKVIQNXRQB-UHFFFAOYSA-N
MW434.54 g/mol
LogP0.78
Rot. Bonds4

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

N-[1-methyl-4-[(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6-tetraene-14,1'-cyclopropane]-4-yl)amino]pyrrolidin-3-yl]prop-2-enamide (PubChem CID 163676871) has the molecular formula C24H30N6O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is N-[1-methyl-4-[(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6-tetraene-14,1'-cyclopropane]-4-yl)amino]pyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-methyl-4-[(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6-tetraene-14,1'-cyclopropane]-4-yl)amino]pyrrolidin-3-yl]prop-2-enamide
PubChem CID163676871
Molecular FormulaC24H30N6O2
Molecular Weight434.54 g/mol
Exact Mass434.24
IUPAC NameN-[1-methyl-4-[(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6-tetraene-14,1'-cyclopropane]-4-yl)amino]pyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1CN(C)CC1Nc1cc2c(cn1)CCC1=C2NC2CC3(CC3)NC(=O)C12
InChIInChI=1S/C24H30N6O2/c1-3-20(31)27-18-12-30(2)11-17(18)26-19-8-15-13(10-25-19)4-5-14-21-16(28-22(14)15)9-24(6-7-24)29-23(21)32/h3,8,10,16-18,21,28H,1,4-7,9,11-12H2,2H3,(H,25,26)(H,27,31)(H,29,32)
InChIKeyJHKUVKVIQNXRQB-UHFFFAOYSA-N
XLogP0.78
TPSA98.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

N-[(3R,4R)-4-amino-1-methylpyrrolidin-3-yl]prop-2-enamide
CID 118597405
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-[(3S)-1-methylpiperidin-3-yl]prop-2-enamide
CID 118137431
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
N-(5-azaspiro[3.5]nonan-8-yl)prop-2-enamide
CID 43595252
N-[2-(4-methyl-1,4-diazepan-1-yl)cyclopentyl]prop-2-enamide
CID 146107005
N-(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)prop-2-enamide
CID 155732764
(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
N-(1-ethylpyrrolidin-3-yl)prop-2-enamide
CID 130959352
N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]-methylamino]-1-(1-methylpiperidine-3-carbonyl)pyrrolidin-3-yl]prop-2-enamide
CID 122463147
N-[(1S)-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclopentyl]prop-2-enamide
CID 166958406
N-[2-[[1-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
CID 123946551

Frequently Asked Questions

What is the IUPAC name of N-[1-methyl-4-[(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6-tetraene-14,1'-cyclopropane]-4-yl)amino]pyrrolidin-3-yl]prop-2-enamide?
The IUPAC name of N-[1-methyl-4-[(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6-tetraene-14,1'-cyclopropane]-4-yl)amino]pyrrolidin-3-yl]prop-2-enamide (CID 163676871) is N-[1-methyl-4-[(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6-tetraene-14,1'-cyclopropane]-4-yl)amino]pyrrolidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[1-methyl-4-[(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6-tetraene-14,1'-cyclopropane]-4-yl)amino]pyrrolidin-3-yl]prop-2-enamide?
The canonical SMILES for N-[1-methyl-4-[(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6-tetraene-14,1'-cyclopropane]-4-yl)amino]pyrrolidin-3-yl]prop-2-enamide is C=CC(=O)NC1CN(C)CC1Nc1cc2c(cn1)CCC1=C2NC2CC3(CC3)NC(=O)C12.
What is the InChIKey of N-[1-methyl-4-[(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6-tetraene-14,1'-cyclopropane]-4-yl)amino]pyrrolidin-3-yl]prop-2-enamide?
The InChIKey is JHKUVKVIQNXRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O2/c1-3-20(31)27-18-12-30(2)11-17(18)26-19-8-15-13(10-25-19)4-5-14-21-16(28-22(14)15)9-24(6-7-24)29-23(21)32/h3,8,10,16-18,21,28H,1,4-7,9,11-12H2,2H3,(H,25,26)(H,27,31)(H,29,32).
What are the key properties of N-[1-methyl-4-[(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6-tetraene-14,1'-cyclopropane]-4-yl)amino]pyrrolidin-3-yl]prop-2-enamide?
N-[1-methyl-4-[(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6-tetraene-14,1'-cyclopropane]-4-yl)amino]pyrrolidin-3-yl]prop-2-enamide has a molecular weight of 434.54 g/mol, XLogP of 0.78, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-methyl-4-[(12-oxospiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6-tetraene-14,1'-cyclopropane]-4-yl)amino]pyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 163676871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).