acetylene;(E)-2-chlorobut-2-ene;chloromethane;(E)-1-[2-(4-cyclobutylpiperazin-1-yl)-6,8,9,10-tetrahydro-5H-pyrimido[5,4-d]azocin-7-yl]-3-methylpent-3-en-1-one

C30H47Cl2N5O — CID 143595470

IUPACacetylene;(E)-2-chlorobut-2-ene;chloromethane;(E)-1-[2-(4-cyclobutylpiperazin-1-yl)-6,8,9,10-tetrahydro-5H-pyrimido[5,4-d]azocin-7-yl]-3-methylpent-3-en-1-one
SMILESC#C.C/C=C(\C)CC(=O)N1CCCc2nc(N3CCN(C4CCC4)CC3)ncc2CC1.C/C=C(\C)Cl.CCl
InChIInChI=1S/C23H35N5O.C4H7Cl.C2H2.CH3Cl/c1-3-18(2)16-22(29)27-10-5-8-21-19(9-11-27)17-24-23(25-21)28-14-12-26(13-15-28)20-6-4-7-20;1-3-4(2)5;2*1-2/h3,17,20H,4-16H2,1-2H3;3H,1-2H3;1-2H;1H3/b18-3+;4-3+;;
InChIKeyVMPQMKMEZSUTKI-IUAJJCNLSA-N
MW564.65 g/mol
LogP6.08
Rot. Bonds4

About acetylene;(E)-2-chlorobut-2-ene;chloromethane;(E)-1-[2-(4-cyclobutylpiperazin-1-yl)-6,8,9,10-tetrahydro-5H-pyrimido[5,4-d]azocin-7-yl]-3-methylpent-3-en-1-one

acetylene;(E)-2-chlorobut-2-ene;chloromethane;(E)-1-[2-(4-cyclobutylpiperazin-1-yl)-6,8,9,10-tetrahydro-5H-pyrimido[5,4-d]azocin-7-yl]-3-methylpent-3-en-1-one (PubChem CID 143595470) has the molecular formula C30H47Cl2N5O and a molecular weight of 564.65 g/mol. Its IUPAC name is acetylene;(E)-2-chlorobut-2-ene;chloromethane;(E)-1-[2-(4-cyclobutylpiperazin-1-yl)-6,8,9,10-tetrahydro-5H-pyrimido[5,4-d]azocin-7-yl]-3-methylpent-3-en-1-one.

Molecular Properties

Compound Nameacetylene;(E)-2-chlorobut-2-ene;chloromethane;(E)-1-[2-(4-cyclobutylpiperazin-1-yl)-6,8,9,10-tetrahydro-5H-pyrimido[5,4-d]azocin-7-yl]-3-methylpent-3-en-1-one
PubChem CID143595470
Molecular FormulaC30H47Cl2N5O
Molecular Weight564.65 g/mol
Exact Mass563.32
IUPAC Nameacetylene;(E)-2-chlorobut-2-ene;chloromethane;(E)-1-[2-(4-cyclobutylpiperazin-1-yl)-6,8,9,10-tetrahydro-5H-pyrimido[5,4-d]azocin-7-yl]-3-methylpent-3-en-1-one
SMILESC#C.C/C=C(\C)CC(=O)N1CCCc2nc(N3CCN(C4CCC4)CC3)ncc2CC1.C/C=C(\C)Cl.CCl
InChIInChI=1S/C23H35N5O.C4H7Cl.C2H2.CH3Cl/c1-3-18(2)16-22(29)27-10-5-8-21-19(9-11-27)17-24-23(25-21)28-14-12-26(13-15-28)20-6-4-7-20;1-3-4(2)5;2*1-2/h3,17,20H,4-16H2,1-2H3;3H,1-2H3;1-2H;1H3/b18-3+;4-3+;;
InChIKeyVMPQMKMEZSUTKI-IUAJJCNLSA-N
XLogP6.08
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.65
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;(E)-2-chlorobut-2-ene;chloromethane;(E)-1-[2-(4-cyclobutylpiperazin-1-yl)-6,8,9,10-tetrahydro-5H-pyrimido[5,4-d]azocin-7-yl]-3-methylpent-3-en-1-one with MolForge

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Related Compounds

1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-methoxypropan-1-one
CID 59670065
cyclobutyl-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
CID 59670204
1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-fluorophenyl)ethanone
CID 59670212
1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(2,6-dichlorophenyl)ethanone
CID 59670463
2-(2-chlorophenyl)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
CID 59670372
1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,7,9,10,11-hexahydropyrimido[4,5-e]azonin-8-yl]-2-(3-methylcyclohepta-1,3,5-trien-1-yl)ethanone
CID 143595336
1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one
CID 69264605
(E)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 59670156
[2-(4-cyclobutylpiperazin-1-yl)-6,8,9,10-tetrahydro-5H-pyrimido[5,4-d]azocin-7-yl]-(2-phenylphenyl)methanone
CID 143595587
[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,6-dichlorophenyl)methanone
CID 59670363
(3Z)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-[(E)-1-phenylmethoxyprop-1-enyl]hexa-3,5-dien-1-one
CID 143595455
1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 69265284

Frequently Asked Questions

What is the IUPAC name of acetylene;(E)-2-chlorobut-2-ene;chloromethane;(E)-1-[2-(4-cyclobutylpiperazin-1-yl)-6,8,9,10-tetrahydro-5H-pyrimido[5,4-d]azocin-7-yl]-3-methylpent-3-en-1-one?
The IUPAC name of acetylene;(E)-2-chlorobut-2-ene;chloromethane;(E)-1-[2-(4-cyclobutylpiperazin-1-yl)-6,8,9,10-tetrahydro-5H-pyrimido[5,4-d]azocin-7-yl]-3-methylpent-3-en-1-one (CID 143595470) is acetylene;(E)-2-chlorobut-2-ene;chloromethane;(E)-1-[2-(4-cyclobutylpiperazin-1-yl)-6,8,9,10-tetrahydro-5H-pyrimido[5,4-d]azocin-7-yl]-3-methylpent-3-en-1-one.
What is the SMILES notation for acetylene;(E)-2-chlorobut-2-ene;chloromethane;(E)-1-[2-(4-cyclobutylpiperazin-1-yl)-6,8,9,10-tetrahydro-5H-pyrimido[5,4-d]azocin-7-yl]-3-methylpent-3-en-1-one?
The canonical SMILES for acetylene;(E)-2-chlorobut-2-ene;chloromethane;(E)-1-[2-(4-cyclobutylpiperazin-1-yl)-6,8,9,10-tetrahydro-5H-pyrimido[5,4-d]azocin-7-yl]-3-methylpent-3-en-1-one is C#C.C/C=C(\C)CC(=O)N1CCCc2nc(N3CCN(C4CCC4)CC3)ncc2CC1.C/C=C(\C)Cl.CCl.
What is the InChIKey of acetylene;(E)-2-chlorobut-2-ene;chloromethane;(E)-1-[2-(4-cyclobutylpiperazin-1-yl)-6,8,9,10-tetrahydro-5H-pyrimido[5,4-d]azocin-7-yl]-3-methylpent-3-en-1-one?
The InChIKey is VMPQMKMEZSUTKI-IUAJJCNLSA-N. The full InChI is InChI=1S/C23H35N5O.C4H7Cl.C2H2.CH3Cl/c1-3-18(2)16-22(29)27-10-5-8-21-19(9-11-27)17-24-23(25-21)28-14-12-26(13-15-28)20-6-4-7-20;1-3-4(2)5;2*1-2/h3,17,20H,4-16H2,1-2H3;3H,1-2H3;1-2H;1H3/b18-3+;4-3+;;.
What are the key properties of acetylene;(E)-2-chlorobut-2-ene;chloromethane;(E)-1-[2-(4-cyclobutylpiperazin-1-yl)-6,8,9,10-tetrahydro-5H-pyrimido[5,4-d]azocin-7-yl]-3-methylpent-3-en-1-one?
acetylene;(E)-2-chlorobut-2-ene;chloromethane;(E)-1-[2-(4-cyclobutylpiperazin-1-yl)-6,8,9,10-tetrahydro-5H-pyrimido[5,4-d]azocin-7-yl]-3-methylpent-3-en-1-one has a molecular weight of 564.65 g/mol, XLogP of 6.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(E)-2-chlorobut-2-ene;chloromethane;(E)-1-[2-(4-cyclobutylpiperazin-1-yl)-6,8,9,10-tetrahydro-5H-pyrimido[5,4-d]azocin-7-yl]-3-methylpent-3-en-1-one is sourced from PubChem (CID 143595470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).